[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid

C13H14ClNO4 — CID 138596675

IUPAC[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid
SMILESO=C(O)N[C@@]1(c2ccccc2Cl)CCC[C@H](O)C1=O
InChIInChI=1S/C13H14ClNO4/c14-9-5-2-1-4-8(9)13(15-12(18)19)7-3-6-10(16)11(13)17/h1-2,4-5,10,15-16H,3,6-7H2,(H,18,19)/t10-,13+/m0/s1
InChIKeyRSOKNMIHUCDZEZ-GXFFZTMASA-N
MW283.71 g/mol
LogP1.92
Rot. Bonds2

About [(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid

[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid (PubChem CID 138596675) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is [(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid
PubChem CID138596675
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid
SMILESO=C(O)N[C@@]1(c2ccccc2Cl)CCC[C@H](O)C1=O
InChIInChI=1S/C13H14ClNO4/c14-9-5-2-1-4-8(9)13(15-12(18)19)7-3-6-10(16)11(13)17/h1-2,4-5,10,15-16H,3,6-7H2,(H,18,19)/t10-,13+/m0/s1
InChIKeyRSOKNMIHUCDZEZ-GXFFZTMASA-N
XLogP1.92
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
CID 146605293
trans-(2R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;hydrochloride
CID 169441930
(2S)-2-[[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]amino]-3-formyloxypropanoic acid
CID 153294611
(2R)-2-(2-chlorophenyl)-6-methyl-2-(methylamino)cyclohexan-1-one
CID 176774253
tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate
CID 166069954
cis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one
CID 157474660
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]acetamide
CID 91753398
2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one
CID 158142988
2-(2-chlorophenyl)-2-(cyclopropylamino)cyclohexan-1-one
CID 175247770
methyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]carbamate
CID 153325940
2-amino-6-hydroxy-2-phenylcyclohexan-1-one
CID 166722328
[1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamic acid
CID 155683006

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid?
The IUPAC name of [(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid (CID 138596675) is [(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid?
The canonical SMILES for [(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid is O=C(O)N[C@@]1(c2ccccc2Cl)CCC[C@H](O)C1=O.
What is the InChIKey of [(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid?
The InChIKey is RSOKNMIHUCDZEZ-GXFFZTMASA-N. The full InChI is InChI=1S/C13H14ClNO4/c14-9-5-2-1-4-8(9)13(15-12(18)19)7-3-6-10(16)11(13)17/h1-2,4-5,10,15-16H,3,6-7H2,(H,18,19)/t10-,13+/m0/s1.
What are the key properties of [(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid?
[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid has a molecular weight of 283.71 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid is sourced from PubChem (CID 138596675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).