1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid

C17H23NO3 — CID 63145288

IUPAC1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)c2cc(C)ccc2C)C1
InChIInChI=1S/C17H23NO3/c1-4-7-17(16(20)21)8-9-18(11-17)15(19)14-10-12(2)5-6-13(14)3/h5-6,10H,4,7-9,11H2,1-3H3,(H,20,21)
InChIKeyFJKDECOYEJEMLU-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.02
Rot. Bonds4

About 1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid

1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63145288) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63145288
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)c2cc(C)ccc2C)C1
InChIInChI=1S/C17H23NO3/c1-4-7-17(16(20)21)8-9-18(11-17)15(19)14-10-12(2)5-6-13(14)3/h5-6,10H,4,7-9,11H2,1-3H3,(H,20,21)
InChIKeyFJKDECOYEJEMLU-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-chlorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145819
1-(4-bromo-2-hydroxybenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146051
1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63144760
1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
CID 136556535
1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 79981392
1-(2,5-dimethylthiophene-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63138048
1-(3-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 107949155
1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 81110769
1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145995
1-(5-bromothiophene-3-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145761
1-(4-chloro-1H-pyrrole-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63144942
1-(4-bromo-3-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146053

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid (CID 63145288) is 1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C(=O)c2cc(C)ccc2C)C1.
What is the InChIKey of 1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is FJKDECOYEJEMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-7-17(16(20)21)8-9-18(11-17)15(19)14-10-12(2)5-6-13(14)3/h5-6,10H,4,7-9,11H2,1-3H3,(H,20,21).
What are the key properties of 1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid?
1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63145288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).