benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate

C15H17NO3 — CID 177275622

IUPACbenzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
SMILESO=C1CCN(C(=O)OCc2ccccc2)[C@H]2C[C@H]2C1
InChIInChI=1S/C15H17NO3/c17-13-6-7-16(14-9-12(14)8-13)15(18)19-10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-,14+/m1/s1
InChIKeyZUJWJRIHGZHISC-OCCSQVGLSA-N
MW259.30 g/mol
LogP2.38
Rot. Bonds2

About benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate

benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate (PubChem CID 177275622) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
PubChem CID177275622
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Namebenzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
SMILESO=C1CCN(C(=O)OCc2ccccc2)[C@H]2C[C@H]2C1
InChIInChI=1S/C15H17NO3/c17-13-6-7-16(14-9-12(14)8-13)15(18)19-10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-,14+/m1/s1
InChIKeyZUJWJRIHGZHISC-OCCSQVGLSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177267563
benzyl 2-naphthalen-2-yl-4-oxopiperidine-1-carboxylate
CID 46704336
benzyl (2R)-2-[(E)-4-chlorobut-1-enyl]-4-oxopiperidine-1-carboxylate
CID 134945703
benzyl 4-oxo-2-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 156889648
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465
benzyl (1S,2S,9R)-4,8-dioxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate
CID 10736068
benzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 134952029
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate
CID 50917124

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate?
The IUPAC name of benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate (CID 177275622) is benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate.
What is the SMILES notation for benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate?
The canonical SMILES for benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate is O=C1CCN(C(=O)OCc2ccccc2)[C@H]2C[C@H]2C1.
What is the InChIKey of benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate?
The InChIKey is ZUJWJRIHGZHISC-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H17NO3/c17-13-6-7-16(14-9-12(14)8-13)15(18)19-10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-,14+/m1/s1.
What are the key properties of benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate?
benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate is sourced from PubChem (CID 177275622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).