(3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C18H16ClN3O5 — CID 9056567

IUPAC(3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Nc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C18H16ClN3O5/c1-27-16-9-14(22(25)26)6-7-15(16)21-10-11(8-17(21)23)18(24)20-13-4-2-12(19)3-5-13/h2-7,9,11H,8,10H2,1H3,(H,20,24)/t11-/m0/s1
InChIKeyWFUBVQCUKHMWSC-NSHDSACASA-N
MW389.80 g/mol
LogP3.25
Rot. Bonds5

About (3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9056567) has the molecular formula C18H16ClN3O5 and a molecular weight of 389.80 g/mol. Its IUPAC name is (3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9056567
Molecular FormulaC18H16ClN3O5
Molecular Weight389.80 g/mol
Exact Mass389.08
IUPAC Name(3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Nc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C18H16ClN3O5/c1-27-16-9-14(22(25)26)6-7-15(16)21-10-11(8-17(21)23)18(24)20-13-4-2-12(19)3-5-13/h2-7,9,11H,8,10H2,1H3,(H,20,24)/t11-/m0/s1
InChIKeyWFUBVQCUKHMWSC-NSHDSACASA-N
XLogP3.25
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 53.25
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

(3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056569
(3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056606
(3S)-N-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351333
1-(2-methoxy-5-methylphenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43025512
(3S)-N-(2,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056575
(3S)-1-(4-chlorophenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7160854
(3R)-N-benzyl-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056588
(3R)-N-(4-acetamidophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351652
N-(3-amino-4-methoxyphenyl)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119419417
(3R)-1-(2,4-dimethoxyphenyl)-N-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29137137
N-(3,4-dichlorophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55335202
1-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 51148416

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 9056567) is (3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Nc2ccc(Cl)cc2)CC1=O.
What is the InChIKey of (3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WFUBVQCUKHMWSC-NSHDSACASA-N. The full InChI is InChI=1S/C18H16ClN3O5/c1-27-16-9-14(22(25)26)6-7-15(16)21-10-11(8-17(21)23)18(24)20-13-4-2-12(19)3-5-13/h2-7,9,11H,8,10H2,1H3,(H,20,24)/t11-/m0/s1.
What are the key properties of (3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 389.80 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9056567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).