[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate

C21H22N2O5 — CID 7717469

IUPAC[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate
SMILESCc1ccc(NC(=O)[C@H](OC(=O)C2CCCC2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O5/c1-14-11-12-17(18(13-14)23(26)27)22-20(24)19(15-7-3-2-4-8-15)28-21(25)16-9-5-6-10-16/h2-4,7-8,11-13,16,19H,5-6,9-10H2,1H3,(H,22,24)/t19-/m1/s1
InChIKeyACSGIRTWHORYLR-LJQANCHMSA-N
MW382.42 g/mol
LogP4.32
Rot. Bonds6

About [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate

[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate (PubChem CID 7717469) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate
PubChem CID7717469
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate
SMILESCc1ccc(NC(=O)[C@H](OC(=O)C2CCCC2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O5/c1-14-11-12-17(18(13-14)23(26)27)22-20(24)19(15-7-3-2-4-8-15)28-21(25)16-9-5-6-10-16/h2-4,7-8,11-13,16,19H,5-6,9-10H2,1H3,(H,22,24)/t19-/m1/s1
InChIKeyACSGIRTWHORYLR-LJQANCHMSA-N
XLogP4.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
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

[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate
CID 42928905
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 18229162
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8545711
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486666
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 7775444
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 7716921
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 42963715
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 25352459
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 43024209
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2,4-dichlorophenyl)acetate
CID 5008262
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
CID 41065665

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate?
The IUPAC name of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate (CID 7717469) is [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate.
What is the SMILES notation for [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate?
The canonical SMILES for [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate is Cc1ccc(NC(=O)[C@H](OC(=O)C2CCCC2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate?
The InChIKey is ACSGIRTWHORYLR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-14-11-12-17(18(13-14)23(26)27)22-20(24)19(15-7-3-2-4-8-15)28-21(25)16-9-5-6-10-16/h2-4,7-8,11-13,16,19H,5-6,9-10H2,1H3,(H,22,24)/t19-/m1/s1.
What are the key properties of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate?
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate has a molecular weight of 382.42 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate is sourced from PubChem (CID 7717469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).