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Compound 869494-16-6

CAT: 0931-TPL0183-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TPL0183-01Size:50 mg
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CAS Number
869494-16-6
Purity
0.9915
Bioactivity
Compound 869494-16-6, with CAS No. 869494-16-6, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound 869494-16-6 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
CC(C)(C)OC(=O)N1C2CC1CNC2
Molecular Formula
C10H18N2O2
Molecular Weight
198.2621
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

tert-Butyl 3,6-diazabicyclo(3.1.1)heptane-6-carboxylate

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CAS Number869494-16-6
PubChem CID66676870
IUPAC Nametert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
Molecular FormulaC10H18N2O2
Molecular Weight198.26
XLogP0.7
Topological Polar Surface Area41.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity237
SMILES
CC(C)(C)OC(=O)N1C2CC1CNC2
InChI
InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-7-4-8(12)6-11-5-7/h7-8,11H,4-6H2,1-3H3
InChIKey
OUFBVDKNEWUFHP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of tert-Butyl 3,6-diazabicyclo(3.1.1)heptane-6-carboxylate
CAS: 869494-16-6
CID: 66676870
Formula: C10H18N2O2
MW: 198.26
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.26
XLogP30.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass198.136827821
Monoisotopic Mass198.136827821
Topological Polar Surface Area41.6 Ų
Heavy Atom Count14
Formal Charge0
Complexity237
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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