1-(4-chloro-1H-pyrrole-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid

C13H17ClN2O3 — CID 63144942

IUPAC1-(4-chloro-1H-pyrrole-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)c2cc(Cl)c[nH]2)C1
InChIInChI=1S/C13H17ClN2O3/c1-2-3-13(12(18)19)4-5-16(8-13)11(17)10-6-9(14)7-15-10/h6-7,15H,2-5,8H2,1H3,(H,18,19)
InChIKeyZBXUMJOOTOQITN-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.39
Rot. Bonds4

About 1-(4-chloro-1H-pyrrole-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid

1-(4-chloro-1H-pyrrole-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63144942) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 1-(4-chloro-1H-pyrrole-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-1H-pyrrole-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63144942
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name1-(4-chloro-1H-pyrrole-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)c2cc(Cl)c[nH]2)C1
InChIInChI=1S/C13H17ClN2O3/c1-2-3-13(12(18)19)4-5-16(8-13)11(17)10-6-9(14)7-15-10/h6-7,15H,2-5,8H2,1H3,(H,18,19)
InChIKeyZBXUMJOOTOQITN-UHFFFAOYSA-N
XLogP2.39
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145257
(4-chloro-1H-pyrrol-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706740
1-(5-bromo-2-chlorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145819
1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145288
1-(5-bromothiophene-3-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145761
3-ethyl-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63144398
1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145995
3-propyl-1-(1H-pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 63138175
1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 79981392
1-(4-bromo-2-hydroxybenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146051
1-(methylcarbamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145544
1-(3-phenylprop-2-ynoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145426

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1H-pyrrole-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-chloro-1H-pyrrole-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid (CID 63144942) is 1-(4-chloro-1H-pyrrole-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-1H-pyrrole-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-chloro-1H-pyrrole-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C(=O)c2cc(Cl)c[nH]2)C1.
What is the InChIKey of 1-(4-chloro-1H-pyrrole-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is ZBXUMJOOTOQITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-2-3-13(12(18)19)4-5-16(8-13)11(17)10-6-9(14)7-15-10/h6-7,15H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 1-(4-chloro-1H-pyrrole-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid?
1-(4-chloro-1H-pyrrole-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 284.74 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 1-(4-chloro-1H-pyrrole-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63144942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).