(3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C12H13N3O4 — CID 94076167

IUPAC(3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](C(N)=O)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-7-2-3-9(5-10(7)15(18)19)14-6-8(12(13)17)4-11(14)16/h2-3,5,8H,4,6H2,1H3,(H2,13,17)/t8-/m1/s1
InChIKeyJMBKFOOAPGOGPV-MRVPVSSYSA-N
MW263.25 g/mol
LogP0.74
Rot. Bonds3

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

(3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 94076167) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is (3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID94076167
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name(3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](C(N)=O)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-7-2-3-9(5-10(7)15(18)19)14-6-8(12(13)17)4-11(14)16/h2-3,5,8H,4,6H2,1H3,(H2,13,17)/t8-/m1/s1
InChIKeyJMBKFOOAPGOGPV-MRVPVSSYSA-N
XLogP0.74
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.74
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

1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697806
(3R)-N-(2,6-dimethylphenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056624
1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168708909
(3S)-N-(4-chlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056619
(4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137506
S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705583
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004280
(3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056655
(3R)-N-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39753290
(3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056099
5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid
CID 168696844
1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711758

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 94076167) is (3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2C[C@H](C(N)=O)CC2=O)cc1[N+](=O)[O-].
What is the InChIKey of (3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JMBKFOOAPGOGPV-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-7-2-3-9(5-10(7)15(18)19)14-6-8(12(13)17)4-11(14)16/h2-3,5,8H,4,6H2,1H3,(H2,13,17)/t8-/m1/s1.
What are the key properties of (3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 263.25 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 94076167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).