benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate

C15H16FNO3 — CID 177267563

IUPACbenzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
SMILESO=C1CCN(C(=O)OCc2ccccc2)[C@H]2C(C1)[C@@H]2F
InChIInChI=1S/C15H16FNO3/c16-13-12-8-11(18)6-7-17(14(12)13)15(19)20-9-10-4-2-1-3-5-10/h1-5,12-14H,6-9H2/t12?,13-,14-/m0/s1
InChIKeyWHFGOUJPZBKUQJ-TTZKSVMKSA-N
MW277.29 g/mol
LogP2.32
Rot. Bonds2

About benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate

benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate (PubChem CID 177267563) has the molecular formula C15H16FNO3 and a molecular weight of 277.29 g/mol. Its IUPAC name is benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
PubChem CID177267563
Molecular FormulaC15H16FNO3
Molecular Weight277.29 g/mol
Exact Mass277.11
IUPAC Namebenzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
SMILESO=C1CCN(C(=O)OCc2ccccc2)[C@H]2C(C1)[C@@H]2F
InChIInChI=1S/C15H16FNO3/c16-13-12-8-11(18)6-7-17(14(12)13)15(19)20-9-10-4-2-1-3-5-10/h1-5,12-14H,6-9H2/t12?,13-,14-/m0/s1
InChIKeyWHFGOUJPZBKUQJ-TTZKSVMKSA-N
XLogP2.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177275622
benzyl 2-naphthalen-2-yl-4-oxopiperidine-1-carboxylate
CID 46704336
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
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
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
benzyl (1R,4S,5R,6S)-5-bromo-6-chloro-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 11002052
benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70017837
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
benzyl 2-(5-oxocyclopenten-1-yl)piperidine-1-carboxylate
CID 73232289
benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11808981

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate?
The IUPAC name of benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate (CID 177267563) is benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate.
What is the SMILES notation for benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate?
The canonical SMILES for benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate is O=C1CCN(C(=O)OCc2ccccc2)[C@H]2C(C1)[C@@H]2F.
What is the InChIKey of benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate?
The InChIKey is WHFGOUJPZBKUQJ-TTZKSVMKSA-N. The full InChI is InChI=1S/C15H16FNO3/c16-13-12-8-11(18)6-7-17(14(12)13)15(19)20-9-10-4-2-1-3-5-10/h1-5,12-14H,6-9H2/t12?,13-,14-/m0/s1.
What are the key properties of benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate?
benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate has a molecular weight of 277.29 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate is sourced from PubChem (CID 177267563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).