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Rolapitant Intermediate

CAT: 0804-HY-W017742-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W017742-01Size:100 mg
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Description
Rolapitant Intermediate ((3R,7aR) -3- (tert-Butyl) -1-hydroxy-7a-vinyltetrahydropyrrolo[1,2-c]oxazol-5 (3H) -one) is a drug intermediate for synthesis of various active compounds.
CAS Number
1214741-21-5
Product Name Alternative
(3R,7aR) -3- (tert-Butyl) -1-hydroxy-7a-vinyltetrahydropyrrolo[1,2-c]oxazol-5 (3H) -one
UNSPSC
12352005
Hazard Statement
H302, H317
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
98.0
Smiles
CC(C)(C)[C@H]1OC(O)[C@@]2(CCC(=O)N12)C=C
Molecular Formula
C12H19NO3
Molecular Weight
225.28
Precautions
H302, H317
Shipping Conditions
Room Temperature
Storage Conditions
RT, protect from light
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

(3R,7aR)-3-(tert-butyl)-1-hydroxy-7a-vinyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CAS Number1214741-21-5
PubChem CID77174618
IUPAC Name(3R,7aR)-3-tert-butyl-7a-ethenyl-1-hydroxy-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
Molecular FormulaC12H19NO3
Molecular Weight225.28
XLogP1.3
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity334
SMILES
CC(C)(C)[C@@H]1N2C(=O)CC[C@]2(C(O1)O)C=C
InChI
InChI=1S/C12H19NO3/c1-5-12-7-6-8(14)13(12)9(11(2,3)4)16-10(12)15/h5,9-10,15H,1,6-7H2,2-4H3/t9-,10?,12+/m1/s1
InChIKey
DAGVYBNUTMALEB-MAZPRZIYSA-N
Chemical Structure
2D Structure
2D structure of (3R,7aR)-3-(tert-butyl)-1-hydroxy-7a-vinyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CAS: 1214741-21-5
CID: 77174618
Formula: C12H19NO3
MW: 225.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight225.28
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass225.13649347
Monoisotopic Mass225.13649347
Topological Polar Surface Area49.8 Ų
Heavy Atom Count16
Formal Charge0
Complexity334
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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