3-cyclohexyl-3-pyrrol-1-ylpropanoic acid

C13H19NO2 — CID 3269102

IUPAC3-cyclohexyl-3-pyrrol-1-ylpropanoic acid
SMILESO=C(O)CC(C1CCCCC1)n1cccc1
InChIInChI=1S/C13H19NO2/c15-13(16)10-12(14-8-4-5-9-14)11-6-2-1-3-7-11/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,15,16)
InChIKeyMIDDKVUHRANSGU-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.08
Rot. Bonds4

About 3-cyclohexyl-3-pyrrol-1-ylpropanoic acid

3-cyclohexyl-3-pyrrol-1-ylpropanoic acid (PubChem CID 3269102) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-cyclohexyl-3-pyrrol-1-ylpropanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-pyrrol-1-ylpropanoic acid
PubChem CID3269102
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-cyclohexyl-3-pyrrol-1-ylpropanoic acid
SMILESO=C(O)CC(C1CCCCC1)n1cccc1
InChIInChI=1S/C13H19NO2/c15-13(16)10-12(14-8-4-5-9-14)11-6-2-1-3-7-11/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,15,16)
InChIKeyMIDDKVUHRANSGU-UHFFFAOYSA-N
XLogP3.08
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-pyrrol-1-ylpropanoic acid?
The IUPAC name of 3-cyclohexyl-3-pyrrol-1-ylpropanoic acid (CID 3269102) is 3-cyclohexyl-3-pyrrol-1-ylpropanoic acid.
What is the SMILES notation for 3-cyclohexyl-3-pyrrol-1-ylpropanoic acid?
The canonical SMILES for 3-cyclohexyl-3-pyrrol-1-ylpropanoic acid is O=C(O)CC(C1CCCCC1)n1cccc1.
What is the InChIKey of 3-cyclohexyl-3-pyrrol-1-ylpropanoic acid?
The InChIKey is MIDDKVUHRANSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c15-13(16)10-12(14-8-4-5-9-14)11-6-2-1-3-7-11/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,15,16).
What are the key properties of 3-cyclohexyl-3-pyrrol-1-ylpropanoic acid?
3-cyclohexyl-3-pyrrol-1-ylpropanoic acid has a molecular weight of 221.30 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-pyrrol-1-ylpropanoic acid is sourced from PubChem (CID 3269102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).