(4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C20H20N2O6 — CID 8634494

IUPAC(4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C)cc1N1C[C@@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1=O
InChIInChI=1S/C20H20N2O6/c1-13-3-8-18(27-2)17(9-13)21-11-15(10-19(21)23)20(24)28-12-14-4-6-16(7-5-14)22(25)26/h3-9,15H,10-12H2,1-2H3/t15-/m0/s1
InChIKeyPNBRKRWDKFURFB-HNNXBMFYSA-N
MW384.39 g/mol
LogP3.01
Rot. Bonds6

About (4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate

(4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8634494) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8634494
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name(4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C)cc1N1C[C@@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1=O
InChIInChI=1S/C20H20N2O6/c1-13-3-8-18(27-2)17(9-13)21-11-15(10-19(21)23)20(24)28-12-14-4-6-16(7-5-14)22(25)26/h3-9,15H,10-12H2,1-2H3/t15-/m0/s1
InChIKeyPNBRKRWDKFURFB-HNNXBMFYSA-N
XLogP3.01
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate 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

(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535
(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634459
1-(2-methoxy-5-methylphenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43025512
(4-methylphenyl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7543997
(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1096995
2-methylprop-2-enyl 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 78831303
1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17191894
(2-cyanophenyl)methyl (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8588799
[2-(4-nitrophenyl)-2-oxoethyl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004059
N-(2-chloro-5-nitrophenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17191888
(5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634409
(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075980

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8634494) is (4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(C)cc1N1C[C@@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1=O.
What is the InChIKey of (4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PNBRKRWDKFURFB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-13-3-8-18(27-2)17(9-13)21-11-15(10-19(21)23)20(24)28-12-14-4-6-16(7-5-14)22(25)26/h3-9,15H,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8634494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).