3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C16H22N2O3 — CID 63146020

IUPAC3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCc2ccc(C)cc2)C1
InChIInChI=1S/C16H22N2O3/c1-3-16(14(19)20)8-9-18(11-16)15(21)17-10-13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyBCVQWEUECMHCSD-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.39
Rot. Bonds4

About 3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63146020) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID63146020
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCc2ccc(C)cc2)C1
InChIInChI=1S/C16H22N2O3/c1-3-16(14(19)20)8-9-18(11-16)15(21)17-10-13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyBCVQWEUECMHCSD-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(benzylcarbamoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63138228
1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63147580
1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63149203
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
3-ethyl-1-(methylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145543
3-ethyl-1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63146127
1-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 106039910
2-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 83064829
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
3-ethyl-1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 79359494
4-ethyl-1-[(2-methylpyrazol-3-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 63303555
N-[(4-methylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxamide
CID 128783740

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 63146020) is 3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)NCc2ccc(C)cc2)C1.
What is the InChIKey of 3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BCVQWEUECMHCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-16(14(19)20)8-9-18(11-16)15(21)17-10-13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).