1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

C15H18N2O5 — CID 122074107

IUPAC1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(C)c(NC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C15H18N2O5/c1-9-3-4-10(14(20)22-2)7-12(9)16-15(21)17-6-5-11(8-17)13(18)19/h3-4,7,11H,5-6,8H2,1-2H3,(H,16,21)(H,18,19)
InChIKeyLYUSMLSNONZTRT-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.72
Rot. Bonds3

About 1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122074107) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122074107
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(C)c(NC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C15H18N2O5/c1-9-3-4-10(14(20)22-2)7-12(9)16-15(21)17-6-5-11(8-17)13(18)19/h3-4,7,11H,5-6,8H2,1-2H3,(H,16,21)(H,18,19)
InChIKeyLYUSMLSNONZTRT-UHFFFAOYSA-N
XLogP1.72
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122091208
1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122091288
1-(3-benzamido-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119354954
methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 72889185
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085939
methyl 3-[[1-(furan-3-carbonyl)piperidine-4-carbonyl]amino]-4-methylbenzoate
CID 35676238
1-[[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122092567
1-[(2-fluoro-4-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102337
1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82766636
1-[(2-chloro-5-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031412
1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122087409
(1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98210206

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122074107) is 1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is COC(=O)c1ccc(C)c(NC(=O)N2CCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LYUSMLSNONZTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-9-3-4-10(14(20)22-2)7-12(9)16-15(21)17-6-5-11(8-17)13(18)19/h3-4,7,11H,5-6,8H2,1-2H3,(H,16,21)(H,18,19).
What are the key properties of 1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122074107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).