1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2-methylpiperidine-4-carboxylic acid

C12H14Cl2N2O3 — CID 106741880

IUPAC1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C12H14Cl2N2O3/c1-6-4-7(12(18)19)2-3-16(6)11(17)9-5-8(13)10(14)15-9/h5-7,15H,2-4H2,1H3,(H,18,19)
InChIKeySKDWGBPMPYVDGZ-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.65
Rot. Bonds2

About 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2-methylpiperidine-4-carboxylic acid

1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2-methylpiperidine-4-carboxylic acid (PubChem CID 106741880) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
PubChem CID106741880
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C12H14Cl2N2O3/c1-6-4-7(12(18)19)2-3-16(6)11(17)9-5-8(13)10(14)15-9/h5-7,15H,2-4H2,1H3,(H,18,19)
InChIKeySKDWGBPMPYVDGZ-UHFFFAOYSA-N
XLogP2.65
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2-methylpiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2-methylpiperidine-4-carboxylic acid (CID 106741880) is 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2-methylpiperidine-4-carboxylic acid?
The InChIKey is SKDWGBPMPYVDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-6-4-7(12(18)19)2-3-16(6)11(17)9-5-8(13)10(14)15-9/h5-7,15H,2-4H2,1H3,(H,18,19).
What are the key properties of 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2-methylpiperidine-4-carboxylic acid?
1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2-methylpiperidine-4-carboxylic acid has a molecular weight of 305.16 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106741880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).