benzyl N-[(1S)-2-oxocyclohexyl]carbamate

C14H17NO3 — CID 14219049

IUPACbenzyl N-[(1S)-2-oxocyclohexyl]carbamate
SMILESO=C(N[C@H]1CCCCC1=O)OCc1ccccc1
InChIInChI=1S/C14H17NO3/c16-13-9-5-4-8-12(13)15-14(17)18-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,15,17)/t12-/m0/s1
InChIKeyCUPVDJPKTJYHRA-LBPRGKRZSA-N
MW247.29 g/mol
LogP2.42
Rot. Bonds3

About benzyl N-[(1S)-2-oxocyclohexyl]carbamate

benzyl N-[(1S)-2-oxocyclohexyl]carbamate (PubChem CID 14219049) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl N-[(1S)-2-oxocyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-oxocyclohexyl]carbamate
PubChem CID14219049
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl N-[(1S)-2-oxocyclohexyl]carbamate
SMILESO=C(N[C@H]1CCCCC1=O)OCc1ccccc1
InChIInChI=1S/C14H17NO3/c16-13-9-5-4-8-12(13)15-14(17)18-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,15,17)/t12-/m0/s1
InChIKeyCUPVDJPKTJYHRA-LBPRGKRZSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butylphenyl)methyl N-[(1S)-2-oxocyclobutyl]carbamate
CID 157101852
(4-propylphenyl)methyl N-[(1S)-2-oxocyclobutyl]carbamate
CID 158795874
benzyl N-[(1R)-4-bromo-7-oxocyclohept-3-en-1-yl]carbamate
CID 59587818
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
ethyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 10856185
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
cyclohexa-1,5-dien-1-ylmethyl N-(2-oxocyclohexyl)carbamate
CID 143473828
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 68602701
benzyl N-[(1R)-3-amino-2-(methyliminomethyl)cyclohex-2-en-1-yl]carbamate
CID 69098401
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-oxocyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2-oxocyclohexyl]carbamate (CID 14219049) is benzyl N-[(1S)-2-oxocyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2-oxocyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2-oxocyclohexyl]carbamate is O=C(N[C@H]1CCCCC1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-2-oxocyclohexyl]carbamate?
The InChIKey is CUPVDJPKTJYHRA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO3/c16-13-9-5-4-8-12(13)15-14(17)18-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,15,17)/t12-/m0/s1.
What are the key properties of benzyl N-[(1S)-2-oxocyclohexyl]carbamate?
benzyl N-[(1S)-2-oxocyclohexyl]carbamate has a molecular weight of 247.29 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-oxocyclohexyl]carbamate is sourced from PubChem (CID 14219049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).