tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate

C17H22ClNO4 — CID 146605293

IUPACtert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccccc2Cl)CCC[C@@H](O)C1=O
InChIInChI=1S/C17H22ClNO4/c1-16(2,3)23-15(22)19-17(10-6-9-13(20)14(17)21)11-7-4-5-8-12(11)18/h4-5,7-8,13,20H,6,9-10H2,1-3H3,(H,19,22)/t13-,17?/m1/s1
InChIKeyULSXZAGXNBKQBP-FWJOYPJLSA-N
MW339.82 g/mol
LogP3.17
Rot. Bonds2

About tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate

tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate (PubChem CID 146605293) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
PubChem CID146605293
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Nametert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccccc2Cl)CCC[C@@H](O)C1=O
InChIInChI=1S/C17H22ClNO4/c1-16(2,3)23-15(22)19-17(10-6-9-13(20)14(17)21)11-7-4-5-8-12(11)18/h4-5,7-8,13,20H,6,9-10H2,1-3H3,(H,19,22)/t13-,17?/m1/s1
InChIKeyULSXZAGXNBKQBP-FWJOYPJLSA-N
XLogP3.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate
CID 166069954
tert-butyl N-[(1R,4R)-1-(2-chlorophenyl)-4-hydroxy-2-oxocyclohexyl]carbamate
CID 138976932
tert-butyl N-[(1R,4S)-1-(2-chlorophenyl)-4-hydroxy-2-oxocyclohexyl]carbamate
CID 169028242
[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid
CID 138596675
tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate
CID 139573687
[(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate
CID 130471248
tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate
CID 138977677
tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate
CID 139573264
tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate
CID 139573668
tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
CID 139573283
methyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]carbamate
CID 153325940
tert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate
CID 175815708

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate (CID 146605293) is tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccccc2Cl)CCC[C@@H](O)C1=O.
What is the InChIKey of tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate?
The InChIKey is ULSXZAGXNBKQBP-FWJOYPJLSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-16(2,3)23-15(22)19-17(10-6-9-13(20)14(17)21)11-7-4-5-8-12(11)18/h4-5,7-8,13,20H,6,9-10H2,1-3H3,(H,19,22)/t13-,17?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate?
tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate has a molecular weight of 339.82 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate is sourced from PubChem (CID 146605293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).