4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid

C13H19ClN2O2 — CID 114606965

IUPAC4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid
SMILESCN1CCC(CCn2cc(Cl)cc2C(=O)O)CC1
InChIInChI=1S/C13H19ClN2O2/c1-15-5-2-10(3-6-15)4-7-16-9-11(14)8-12(16)13(17)18/h8-10H,2-7H2,1H3,(H,17,18)
InChIKeyULXYMYXPCFPMAX-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.57
Rot. Bonds4

About 4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid

4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid (PubChem CID 114606965) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid
PubChem CID114606965
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid
SMILESCN1CCC(CCn2cc(Cl)cc2C(=O)O)CC1
InChIInChI=1S/C13H19ClN2O2/c1-15-5-2-10(3-6-15)4-7-16-9-11(14)8-12(16)13(17)18/h8-10H,2-7H2,1H3,(H,17,18)
InChIKeyULXYMYXPCFPMAX-UHFFFAOYSA-N
XLogP2.57
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid (CID 114606965) is 4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid is CN1CCC(CCn2cc(Cl)cc2C(=O)O)CC1.
What is the InChIKey of 4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid?
The InChIKey is ULXYMYXPCFPMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-15-5-2-10(3-6-15)4-7-16-9-11(14)8-12(16)13(17)18/h8-10H,2-7H2,1H3,(H,17,18).
What are the key properties of 4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid?
4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid has a molecular weight of 270.76 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114606965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).