(3S)-3-(4-hydroxyphenyl)-3-pyrrolidin-1-ium-1-ylpropanoate

C13H17NO3 — CID 8022538

IUPAC(3S)-3-(4-hydroxyphenyl)-3-pyrrolidin-1-ium-1-ylpropanoate
SMILESO=C([O-])C[C@@H](c1ccc(O)cc1)[NH+]1CCCC1
InChIInChI=1S/C13H17NO3/c15-11-5-3-10(4-6-11)12(9-13(16)17)14-7-1-2-8-14/h3-6,12,15H,1-2,7-9H2,(H,16,17)/t12-/m0/s1
InChIKeyJQLOZHKXSNVWPZ-LBPRGKRZSA-N
MW235.28 g/mol
LogP-0.75
Rot. Bonds4

About (3S)-3-(4-hydroxyphenyl)-3-pyrrolidin-1-ium-1-ylpropanoate

(3S)-3-(4-hydroxyphenyl)-3-pyrrolidin-1-ium-1-ylpropanoate (PubChem CID 8022538) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3S)-3-(4-hydroxyphenyl)-3-pyrrolidin-1-ium-1-ylpropanoate.

Molecular Properties

Compound Name(3S)-3-(4-hydroxyphenyl)-3-pyrrolidin-1-ium-1-ylpropanoate
PubChem CID8022538
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3S)-3-(4-hydroxyphenyl)-3-pyrrolidin-1-ium-1-ylpropanoate
SMILESO=C([O-])C[C@@H](c1ccc(O)cc1)[NH+]1CCCC1
InChIInChI=1S/C13H17NO3/c15-11-5-3-10(4-6-11)12(9-13(16)17)14-7-1-2-8-14/h3-6,12,15H,1-2,7-9H2,(H,16,17)/t12-/m0/s1
InChIKeyJQLOZHKXSNVWPZ-LBPRGKRZSA-N
XLogP-0.75
TPSA64.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(4-hydroxyphenyl)-3-pyrrolidin-1-ium-1-ylpropanoate 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 (3S)-3-(4-hydroxyphenyl)-3-pyrrolidin-1-ium-1-ylpropanoate?
The IUPAC name of (3S)-3-(4-hydroxyphenyl)-3-pyrrolidin-1-ium-1-ylpropanoate (CID 8022538) is (3S)-3-(4-hydroxyphenyl)-3-pyrrolidin-1-ium-1-ylpropanoate.
What is the SMILES notation for (3S)-3-(4-hydroxyphenyl)-3-pyrrolidin-1-ium-1-ylpropanoate?
The canonical SMILES for (3S)-3-(4-hydroxyphenyl)-3-pyrrolidin-1-ium-1-ylpropanoate is O=C([O-])C[C@@H](c1ccc(O)cc1)[NH+]1CCCC1.
What is the InChIKey of (3S)-3-(4-hydroxyphenyl)-3-pyrrolidin-1-ium-1-ylpropanoate?
The InChIKey is JQLOZHKXSNVWPZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO3/c15-11-5-3-10(4-6-11)12(9-13(16)17)14-7-1-2-8-14/h3-6,12,15H,1-2,7-9H2,(H,16,17)/t12-/m0/s1.
What are the key properties of (3S)-3-(4-hydroxyphenyl)-3-pyrrolidin-1-ium-1-ylpropanoate?
(3S)-3-(4-hydroxyphenyl)-3-pyrrolidin-1-ium-1-ylpropanoate has a molecular weight of 235.28 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-hydroxyphenyl)-3-pyrrolidin-1-ium-1-ylpropanoate is sourced from PubChem (CID 8022538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).