(3S)-N-(4-chloro-3-nitrophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C19H18ClN3O4 — CID 35672102

IUPAC(3S)-N-(4-chloro-3-nitrophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CN2C[C@@H](C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)CC2=O)cc1
InChIInChI=1S/C19H18ClN3O4/c1-12-2-4-13(5-3-12)10-22-11-14(8-18(22)24)19(25)21-15-6-7-16(20)17(9-15)23(26)27/h2-7,9,14H,8,10-11H2,1H3,(H,21,25)/t14-/m0/s1
InChIKeyTZJRSHZOWZLOMR-AWEZNQCLSA-N
MW387.82 g/mol
LogP3.54
Rot. Bonds5

About (3S)-N-(4-chloro-3-nitrophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-(4-chloro-3-nitrophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 35672102) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is (3S)-N-(4-chloro-3-nitrophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-chloro-3-nitrophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID35672102
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name(3S)-N-(4-chloro-3-nitrophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CN2C[C@@H](C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)CC2=O)cc1
InChIInChI=1S/C19H18ClN3O4/c1-12-2-4-13(5-3-12)10-22-11-14(8-18(22)24)19(25)21-15-6-7-16(20)17(9-15)23(26)27/h2-7,9,14H,8,10-11H2,1H3,(H,21,25)/t14-/m0/s1
InChIKeyTZJRSHZOWZLOMR-AWEZNQCLSA-N
XLogP3.54
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3R)-N-(4-chloro-3-nitrophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 35672107
N-(4-chloro-3-nitrophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 108805559
(3R)-N-(4-chloro-3-nitrophenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388767
(3S)-N-(4-amino-3,5-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 51858383
(3S)-N-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7733138
N-(3,4-dichlorophenyl)-1-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183358
N-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 45132860
(3S)-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017840
N-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 51064472
N-(3,4-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183590
3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 50928066
N-(4-chloro-3-nitrophenyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 17081745

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-chloro-3-nitrophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-chloro-3-nitrophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 35672102) is (3S)-N-(4-chloro-3-nitrophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-chloro-3-nitrophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-chloro-3-nitrophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(CN2C[C@@H](C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)CC2=O)cc1.
What is the InChIKey of (3S)-N-(4-chloro-3-nitrophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is TZJRSHZOWZLOMR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-12-2-4-13(5-3-12)10-22-11-14(8-18(22)24)19(25)21-15-6-7-16(20)17(9-15)23(26)27/h2-7,9,14H,8,10-11H2,1H3,(H,21,25)/t14-/m0/s1.
What are the key properties of (3S)-N-(4-chloro-3-nitrophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(4-chloro-3-nitrophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 387.82 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-chloro-3-nitrophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 35672102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).