3-methyl-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C16H22N2O3 — CID 63148115

IUPAC3-methyl-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(CNC(=O)CN2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C16H22N2O3/c1-12-3-5-13(6-4-12)9-17-14(19)10-18-8-7-16(2,11-18)15(20)21/h3-6H,7-11H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyRDTQRAYZDBBWPW-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.41
Rot. Bonds5

About 3-methyl-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 63148115) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-methyl-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID63148115
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-methyl-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(CNC(=O)CN2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C16H22N2O3/c1-12-3-5-13(6-4-12)9-17-14(19)10-18-8-7-16(2,11-18)15(20)21/h3-6H,7-11H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyRDTQRAYZDBBWPW-UHFFFAOYSA-N
XLogP1.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 108997193
N-[(4-chlorophenyl)methyl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)acetamide
CID 103728803
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-benzylacetamide
CID 120772947
1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046108
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(4-chlorophenyl)methyl]acetamide;hydrochloride
CID 120771662
2-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64616915
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
N-[(4-methylphenyl)methyl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 34943408
2-[(3S)-3-aminopyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 119933946
1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147604
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 120771393

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 63148115) is 3-methyl-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is Cc1ccc(CNC(=O)CN2CCC(C)(C(=O)O)C2)cc1.
What is the InChIKey of 3-methyl-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RDTQRAYZDBBWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-3-5-13(6-4-12)9-17-14(19)10-18-8-7-16(2,11-18)15(20)21/h3-6H,7-11H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-methyl-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).