(3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C18H16N4O6 — CID 9056099

IUPAC(3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O6/c1-11-2-3-13(9-16(11)22(27)28)19-18(24)12-8-17(23)20(10-12)14-4-6-15(7-5-14)21(25)26/h2-7,9,12H,8,10H2,1H3,(H,19,24)/t12-/m0/s1
InChIKeyFTUFCUZPTBBCII-LBPRGKRZSA-N
MW384.35 g/mol
LogP2.80
Rot. Bonds5

About (3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9056099) has the molecular formula C18H16N4O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is (3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9056099
Molecular FormulaC18H16N4O6
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC Name(3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O6/c1-11-2-3-13(9-16(11)22(27)28)19-18(24)12-8-17(23)20(10-12)14-4-6-15(7-5-14)21(25)26/h2-7,9,12H,8,10H2,1H3,(H,19,24)/t12-/m0/s1
InChIKeyFTUFCUZPTBBCII-LBPRGKRZSA-N
XLogP2.80
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
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'}

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Related Compounds

(3R)-N-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39753290
(3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9004968
(3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056123
(3S)-N-(4-chlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056619
1-(3-bromophenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46586995
(3R)-N-(2,6-dimethylphenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056624
(3S)-1-(4-chlorophenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7160854
(3R)-N-(4-nitrophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7325425
4-[[(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 9005264
N-(4-ethyl-3-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791163
(3R)-N-(4-chloro-3-nitrophenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388767
N-(4-ethyl-3-nitrophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108785663

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 9056099) is (3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)cc1[N+](=O)[O-].
What is the InChIKey of (3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FTUFCUZPTBBCII-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16N4O6/c1-11-2-3-13(9-16(11)22(27)28)19-18(24)12-8-17(23)20(10-12)14-4-6-15(7-5-14)21(25)26/h2-7,9,12H,8,10H2,1H3,(H,19,24)/t12-/m0/s1.
What are the key properties of (3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 384.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9056099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).