[(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate

C20H19NO5 — CID 10991812

IUPAC[(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate
SMILESC[C@@]1(c2ccccc2)CCC[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C20H19NO5/c1-20(15-6-3-2-4-7-15)13-5-8-17(18(20)22)26-19(23)14-9-11-16(12-10-14)21(24)25/h2-4,6-7,9-12,17H,5,8,13H2,1H3/t17-,20+/m1/s1
InChIKeyJBCUOIGUNHAHOZ-XLIONFOSSA-N
MW353.37 g/mol
LogP3.83
Rot. Bonds4

About [(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate

[(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate (PubChem CID 10991812) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is [(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate
PubChem CID10991812
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name[(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate
SMILESC[C@@]1(c2ccccc2)CCC[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C20H19NO5/c1-20(15-6-3-2-4-7-15)13-5-8-17(18(20)22)26-19(23)14-9-11-16(12-10-14)21(24)25/h2-4,6-7,9-12,17H,5,8,13H2,1H3/t17-,20+/m1/s1
InChIKeyJBCUOIGUNHAHOZ-XLIONFOSSA-N
XLogP3.83
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
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[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate
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(3-methoxycyclobutyl) 4-nitrobenzoate
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[(2R)-3-anilino-4-chloro-5-oxo-2H-furan-2-yl] 4-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate?
The IUPAC name of [(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate (CID 10991812) is [(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate?
The canonical SMILES for [(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate is C[C@@]1(c2ccccc2)CCC[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of [(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate?
The InChIKey is JBCUOIGUNHAHOZ-XLIONFOSSA-N. The full InChI is InChI=1S/C20H19NO5/c1-20(15-6-3-2-4-7-15)13-5-8-17(18(20)22)26-19(23)14-9-11-16(12-10-14)21(24)25/h2-4,6-7,9-12,17H,5,8,13H2,1H3/t17-,20+/m1/s1.
What are the key properties of [(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate?
[(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate has a molecular weight of 353.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate is sourced from PubChem (CID 10991812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).