1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H22N2O3 — CID 106900484

IUPAC1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCc1ccc(CNC(=O)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C16H22N2O3/c1-3-12-4-6-13(7-5-12)10-17-15(21)18-9-8-16(2,11-18)14(19)20/h4-7H,3,8-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyVNASZSMGYOROKI-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.26
Rot. Bonds4

About 1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 106900484) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID106900484
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCc1ccc(CNC(=O)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C16H22N2O3/c1-3-12-4-6-13(7-5-12)10-17-15(21)18-9-8-16(2,11-18)14(19)20/h4-7H,3,8-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyVNASZSMGYOROKI-UHFFFAOYSA-N
XLogP2.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011901
1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122007027
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
3-methyl-1-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 63136006
1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146439
(3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124681968
1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017256
1-N,3-N-dibenzyl-3-methylpiperidine-1,3-dicarboxamide
CID 53117404
1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122124215
3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122009779
N-benzyl-4,4-dimethylpiperidine-1-carboxamide
CID 110749470

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 106900484) is 1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CCc1ccc(CNC(=O)N2CCC(C)(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VNASZSMGYOROKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-12-4-6-13(7-5-12)10-17-15(21)18-9-8-16(2,11-18)14(19)20/h4-7H,3,8-11H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106900484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).