(3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate

C18H17N2O5- — CID 7364016

IUPAC(3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate
SMILESCc1ccc(C[C@H](CC(=O)[O-])C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N2O5/c1-12-5-7-13(8-6-12)9-14(10-17(21)22)18(23)19-15-3-2-4-16(11-15)20(24)25/h2-8,11,14H,9-10H2,1H3,(H,19,23)(H,21,22)/p-1/t14-/m1/s1
InChIKeyGDDQPBOPOSQARD-CQSZACIVSA-M
MW341.34 g/mol
LogP1.84
Rot. Bonds7

About (3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate

(3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate (PubChem CID 7364016) has the molecular formula C18H17N2O5- and a molecular weight of 341.34 g/mol. Its IUPAC name is (3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate
PubChem CID7364016
Molecular FormulaC18H17N2O5-
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Name(3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate
SMILESCc1ccc(C[C@H](CC(=O)[O-])C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N2O5/c1-12-5-7-13(8-6-12)9-14(10-17(21)22)18(23)19-15-3-2-4-16(11-15)20(24)25/h2-8,11,14H,9-10H2,1H3,(H,19,23)(H,21,22)/p-1/t14-/m1/s1
InChIKeyGDDQPBOPOSQARD-CQSZACIVSA-M
XLogP1.84
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 51.84
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'}

Analyze (3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6940823
(3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7446194
(3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 7745730
(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 761482
4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 2853882
(2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide
CID 9274324
N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
CID 45001006
(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)pentanamide
CID 9411090
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide
CID 54782574
2-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)acetamide
CID 7543832
3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide
CID 9040600

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate?
The IUPAC name of (3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate (CID 7364016) is (3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for (3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate?
The canonical SMILES for (3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate is Cc1ccc(C[C@H](CC(=O)[O-])C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate?
The InChIKey is GDDQPBOPOSQARD-CQSZACIVSA-M. The full InChI is InChI=1S/C18H18N2O5/c1-12-5-7-13(8-6-12)9-14(10-17(21)22)18(23)19-15-3-2-4-16(11-15)20(24)25/h2-8,11,14H,9-10H2,1H3,(H,19,23)(H,21,22)/p-1/t14-/m1/s1.
What are the key properties of (3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate?
(3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate has a molecular weight of 341.34 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 7364016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).