4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid

C12H17ClN2O2 — CID 114604375

IUPAC4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid
SMILESCCN1CCCC(n2cc(Cl)cc2C(=O)O)C1
InChIInChI=1S/C12H17ClN2O2/c1-2-14-5-3-4-10(8-14)15-7-9(13)6-11(15)12(16)17/h6-7,10H,2-5,8H2,1H3,(H,16,17)
InChIKeyMWDVBBHSLRESII-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.50
Rot. Bonds3

About 4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid

4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid (PubChem CID 114604375) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid
PubChem CID114604375
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid
SMILESCCN1CCCC(n2cc(Cl)cc2C(=O)O)C1
InChIInChI=1S/C12H17ClN2O2/c1-2-14-5-3-4-10(8-14)15-7-9(13)6-11(15)12(16)17/h6-7,10H,2-5,8H2,1H3,(H,16,17)
InChIKeyMWDVBBHSLRESII-UHFFFAOYSA-N
XLogP2.50
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid (CID 114604375) is 4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid is CCN1CCCC(n2cc(Cl)cc2C(=O)O)C1.
What is the InChIKey of 4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid?
The InChIKey is MWDVBBHSLRESII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-2-14-5-3-4-10(8-14)15-7-9(13)6-11(15)12(16)17/h6-7,10H,2-5,8H2,1H3,(H,16,17).
What are the key properties of 4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid?
4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid has a molecular weight of 256.73 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).