[(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate

C24H25ClN2O7 — CID 130471248

IUPAC[(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate
SMILESCC(C)(C)OC(=O)N[C@@]1(c2ccccc2Cl)CCC[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C24H25ClN2O7/c1-23(2,3)34-22(30)26-24(17-7-4-5-8-18(17)25)14-6-9-19(20(24)28)33-21(29)15-10-12-16(13-11-15)27(31)32/h4-5,7-8,10-13,19H,6,9,14H2,1-3H3,(H,26,30)/t19-,24+/m0/s1
InChIKeySLHUVNOBHWADTI-YADARESESA-N
MW488.92 g/mol
LogP4.95
Rot. Bonds5

About [(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate

[(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate (PubChem CID 130471248) has the molecular formula C24H25ClN2O7 and a molecular weight of 488.92 g/mol. Its IUPAC name is [(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate
PubChem CID130471248
Molecular FormulaC24H25ClN2O7
Molecular Weight488.92 g/mol
Exact Mass488.14
IUPAC Name[(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate
SMILESCC(C)(C)OC(=O)N[C@@]1(c2ccccc2Cl)CCC[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C24H25ClN2O7/c1-23(2,3)34-22(30)26-24(17-7-4-5-8-18(17)25)14-6-9-19(20(24)28)33-21(29)15-10-12-16(13-11-15)27(31)32/h4-5,7-8,10-13,19H,6,9,14H2,1-3H3,(H,26,30)/t19-,24+/m0/s1
InChIKeySLHUVNOBHWADTI-YADARESESA-N
XLogP4.95
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate with MolForge

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Related Compounds

tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate
CID 166069954
tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
CID 146605293
[(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate
CID 10991812
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
(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate
CID 15183755
tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate
CID 139573264
tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate
CID 138977677
[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate
CID 176816511
tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate
CID 139573687
(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate
CID 135072064
methyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]carbamate
CID 153325940

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate?
The IUPAC name of [(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate (CID 130471248) is [(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate.
What is the SMILES notation for [(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate?
The canonical SMILES for [(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate is CC(C)(C)OC(=O)N[C@@]1(c2ccccc2Cl)CCC[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of [(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate?
The InChIKey is SLHUVNOBHWADTI-YADARESESA-N. The full InChI is InChI=1S/C24H25ClN2O7/c1-23(2,3)34-22(30)26-24(17-7-4-5-8-18(17)25)14-6-9-19(20(24)28)33-21(29)15-10-12-16(13-11-15)27(31)32/h4-5,7-8,10-13,19H,6,9,14H2,1-3H3,(H,26,30)/t19-,24+/m0/s1.
What are the key properties of [(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate?
[(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate has a molecular weight of 488.92 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate is sourced from PubChem (CID 130471248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).