[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate

C20H17N3O5 — CID 8545711

IUPAC[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)c2ccc[nH]2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O5/c1-13-9-10-15(17(12-13)23(26)27)22-19(24)18(14-6-3-2-4-7-14)28-20(25)16-8-5-11-21-16/h2-12,18,21H,1H3,(H,22,24)/t18-/m0/s1
InChIKeyGSPMNZBCYFPFIU-SFHVURJKSA-N
MW379.37 g/mol
LogP3.77
Rot. Bonds6

About [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate

[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate (PubChem CID 8545711) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
PubChem CID8545711
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)c2ccc[nH]2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O5/c1-13-9-10-15(17(12-13)23(26)27)22-19(24)18(14-6-3-2-4-7-14)28-20(25)16-8-5-11-21-16/h2-12,18,21H,1H3,(H,22,24)/t18-/m0/s1
InChIKeyGSPMNZBCYFPFIU-SFHVURJKSA-N
XLogP3.77
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
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] 3-nitrobenzoate
CID 18229162
[(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-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8546739
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 43024209
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
CID 41065665
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 42963206
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate
CID 7717469
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 25352459

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate (CID 8545711) is [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate is Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc[nH]2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is GSPMNZBCYFPFIU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-13-9-10-15(17(12-13)23(26)27)22-19(24)18(14-6-3-2-4-7-14)28-20(25)16-8-5-11-21-16/h2-12,18,21H,1H3,(H,22,24)/t18-/m0/s1.
What are the key properties of [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate?
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8545711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).