1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H19N3O7 — CID 122091465

IUPAC1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1cc(NC(=O)N2CCC(C)(C(=O)O)C2)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O7/c1-9-11(6-10(13(20)26-3)7-12(9)19(24)25)17-15(23)18-5-4-16(2,8-18)14(21)22/h6-7H,4-5,8H2,1-3H3,(H,17,23)(H,21,22)
InChIKeyWRKIMOWINKLPSC-UHFFFAOYSA-N
MW365.34 g/mol
LogP2.02
Rot. Bonds4

About 1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122091465) has the molecular formula C16H19N3O7 and a molecular weight of 365.34 g/mol. Its IUPAC name is 1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122091465
Molecular FormulaC16H19N3O7
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Name1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1cc(NC(=O)N2CCC(C)(C(=O)O)C2)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O7/c1-9-11(6-10(13(20)26-3)7-12(9)19(24)25)17-15(23)18-5-4-16(2,8-18)14(21)22/h6-7H,4-5,8H2,1-3H3,(H,17,23)(H,21,22)
InChIKeyWRKIMOWINKLPSC-UHFFFAOYSA-N
XLogP2.02
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
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 1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid 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

1-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076162
1-[(4-methoxy-2,5-dimethylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091702
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936
1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122092916
3-methyl-1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122095076
3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076054
1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122087971
3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122009052
1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122078627
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091025

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122091465) is 1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is COC(=O)c1cc(NC(=O)N2CCC(C)(C(=O)O)C2)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WRKIMOWINKLPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O7/c1-9-11(6-10(13(20)26-3)7-12(9)19(24)25)17-15(23)18-5-4-16(2,8-18)14(21)22/h6-7H,4-5,8H2,1-3H3,(H,17,23)(H,21,22).
What are the key properties of 1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 365.34 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122091465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).