1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid

C15H19NO3 — CID 55164202

IUPAC1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C15H19NO3/c1-3-11-4-6-12(7-5-11)13(17)16-9-8-15(2,10-16)14(18)19/h4-7H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyVYMSXXYAKCPCII-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.19
Rot. Bonds3

About 1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 55164202) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID55164202
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C15H19NO3/c1-3-11-4-6-12(7-5-11)13(17)16-9-8-15(2,10-16)14(18)19/h4-7H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyVYMSXXYAKCPCII-UHFFFAOYSA-N
XLogP2.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256669
(3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124681968
1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144123
1-[5-(4-ethylphenyl)furan-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256824
1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146439
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
(3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid
CID 124695626
(3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124692692
(3R)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695753
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 120688199
1-(4-hydroxybenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55166833

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 55164202) is 1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid is CCc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)cc1.
What is the InChIKey of 1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VYMSXXYAKCPCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-11-4-6-12(7-5-11)13(17)16-9-8-15(2,10-16)14(18)19/h4-7H,3,8-10H2,1-2H3,(H,18,19).
What are the key properties of 1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55164202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).