3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-2-carboxylic acid

C14H22N2O2 — CID 84616645

IUPAC3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-2-carboxylic acid
SMILESCc1cc(C)n(CCN2CCCCC2)c1C(=O)O
InChIInChI=1S/C14H22N2O2/c1-11-10-12(2)16(13(11)14(17)18)9-8-15-6-4-3-5-7-15/h10H,3-9H2,1-2H3,(H,17,18)
InChIKeyREQIBSKMJOKSFV-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds4

About 3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-2-carboxylic acid

3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-2-carboxylic acid (PubChem CID 84616645) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-2-carboxylic acid
PubChem CID84616645
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-2-carboxylic acid
SMILESCc1cc(C)n(CCN2CCCCC2)c1C(=O)O
InChIInChI=1S/C14H22N2O2/c1-11-10-12(2)16(13(11)14(17)18)9-8-15-6-4-3-5-7-15/h10H,3-9H2,1-2H3,(H,17,18)
InChIKeyREQIBSKMJOKSFV-UHFFFAOYSA-N
XLogP2.29
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-2-carboxylic acid (CID 84616645) is 3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-2-carboxylic acid is Cc1cc(C)n(CCN2CCCCC2)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-2-carboxylic acid?
The InChIKey is REQIBSKMJOKSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-11-10-12(2)16(13(11)14(17)18)9-8-15-6-4-3-5-7-15/h10H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-2-carboxylic acid?
3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-2-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 84616645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).