1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid

C14H18N2O3 — CID 63030695

IUPAC1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H18N2O3/c1-15(9-11-5-3-2-4-6-11)14(19)16-8-7-12(10-16)13(17)18/h2-6,12H,7-10H2,1H3,(H,17,18)
InChIKeySQGJJXRIAUALFI-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.64
Rot. Bonds3

About 1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid

1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63030695) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID63030695
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H18N2O3/c1-15(9-11-5-3-2-4-6-11)14(19)16-8-7-12(10-16)13(17)18/h2-6,12H,7-10H2,1H3,(H,17,18)
InChIKeySQGJJXRIAUALFI-UHFFFAOYSA-N
XLogP1.64
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032088
(3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81117692
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-benzyl-N-methylpiperidine-1-carboxamide;hydrochloride
CID 119413514
4-(4-aminopiperidine-1-carbonyl)-N-benzyl-N-methylpiperidine-1-carboxamide;hydrochloride
CID 119376921
(3R)-1-[furan-3-ylmethyl(methyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120132
1-[(2-chlorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 61416776
1-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032262
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-N-benzyl-N-methylpiperidine-1-carboxamide
CID 119596833
1-[benzyl(methyl)carbamoyl]piperidine-2-carboxylic acid
CID 61186390
1-[methyl-(2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032105
N-benzyl-N-methyl-4-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidine-1-carboxamide;hydrochloride
CID 119398967
4-N-[2-(aminomethyl)cyclopentyl]-1-N-benzyl-1-N-methylpiperidine-1,4-dicarboxamide;hydrochloride
CID 119605290

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 63030695) is 1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid is CN(Cc1ccccc1)C(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SQGJJXRIAUALFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-15(9-11-5-3-2-4-6-11)14(19)16-8-7-12(10-16)13(17)18/h2-6,12H,7-10H2,1H3,(H,17,18).
What are the key properties of 1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).