2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid

C13H17NO3 — CID 121201742

IUPAC2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
SMILESCC(O)C1CCCN1c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO3/c1-9(15)11-7-4-8-14(11)12-6-3-2-5-10(12)13(16)17/h2-3,5-6,9,11,15H,4,7-8H2,1H3,(H,16,17)
InChIKeyQHSSJVHUMVJVID-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.73
Rot. Bonds3

About 2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid

2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 121201742) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID121201742
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
SMILESCC(O)C1CCCN1c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO3/c1-9(15)11-7-4-8-14(11)12-6-3-2-5-10(12)13(16)17/h2-3,5-6,9,11,15H,4,7-8H2,1H3,(H,16,17)
InChIKeyQHSSJVHUMVJVID-UHFFFAOYSA-N
XLogP1.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid (CID 121201742) is 2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid is CC(O)C1CCCN1c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is QHSSJVHUMVJVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(15)11-7-4-8-14(11)12-6-3-2-5-10(12)13(16)17/h2-3,5-6,9,11,15H,4,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid?
2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 121201742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).