1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C17H23NO3 — CID 106982531

IUPAC1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCc1ccccc1C(=O)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C17H23NO3/c1-4-13-7-5-6-8-14(13)15(19)18-10-9-17(11-18,12(2)3)16(20)21/h5-8,12H,4,9-11H2,1-3H3,(H,20,21)
InChIKeyKHVJVZLKPRWJFH-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.82
Rot. Bonds4

About 1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106982531) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106982531
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCc1ccccc1C(=O)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C17H23NO3/c1-4-13-7-5-6-8-14(13)15(19)18-10-9-17(11-18,12(2)3)16(20)21/h5-8,12H,4,9-11H2,1-3H3,(H,20,21)
InChIKeyKHVJVZLKPRWJFH-UHFFFAOYSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982809
1-(3-ethyl-1-methylpyrazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982482
1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982637
1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982759
1-(4-methoxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982451
1-(3-methylthiophene-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982644
3-propan-2-yl-1-(3-pyridin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 106982425
1-[methyl(thiophen-2-ylmethyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983696
3-fluoro-1-[2-(methoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119258547
1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982519
1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981601
1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981522

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106982531) is 1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CCc1ccccc1C(=O)N1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is KHVJVZLKPRWJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-13-7-5-6-8-14(13)15(19)18-10-9-17(11-18,12(2)3)16(20)21/h5-8,12H,4,9-11H2,1-3H3,(H,20,21).
What are the key properties of 1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106982531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).