1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid

C12H16N2O3 — CID 154750729

IUPAC1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)N2CCC(C(=O)O)C2)[nH]1
InChIInChI=1S/C12H16N2O3/c1-7-5-8(2)13-10(7)11(15)14-4-3-9(6-14)12(16)17/h5,9,13H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyZHYWTPOMCAQPPF-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.18
Rot. Bonds2

About 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid

1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 154750729) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID154750729
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)N2CCC(C(=O)O)C2)[nH]1
InChIInChI=1S/C12H16N2O3/c1-7-5-8(2)13-10(7)11(15)14-4-3-9(6-14)12(16)17/h5,9,13H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyZHYWTPOMCAQPPF-UHFFFAOYSA-N
XLogP1.18
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3,5-dimethyl-1H-pyrrol-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119491533
2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid
CID 120950036
[(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 25275368
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone
CID 93065582
(3-chlorophenyl)-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone
CID 42288727
1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757
1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 53067354
ethyl 4-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45206671
(3S)-N-[2-[benzyl(methyl)amino]ethyl]-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide
CID 97043409
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
(3S)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 95990180
1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 110089596

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 154750729) is 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid is Cc1cc(C)c(C(=O)N2CCC(C(=O)O)C2)[nH]1.
What is the InChIKey of 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZHYWTPOMCAQPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-5-8(2)13-10(7)11(15)14-4-3-9(6-14)12(16)17/h5,9,13H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid?
1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154750729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).