3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid

C13H17NO3 — CID 115040778

IUPAC3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid
SMILESCC(O)(c1cccc(C(=O)O)c1)C1CCNC1
InChIInChI=1S/C13H17NO3/c1-13(17,11-5-6-14-8-11)10-4-2-3-9(7-10)12(15)16/h2-4,7,11,14,17H,5-6,8H2,1H3,(H,15,16)
InChIKeyPNKJYFRGPXXVDO-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.20
Rot. Bonds3

About 3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid

3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid (PubChem CID 115040778) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid.

Molecular Properties

Compound Name3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid
PubChem CID115040778
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid
SMILESCC(O)(c1cccc(C(=O)O)c1)C1CCNC1
InChIInChI=1S/C13H17NO3/c1-13(17,11-5-6-14-8-11)10-4-2-3-9(7-10)12(15)16/h2-4,7,11,14,17H,5-6,8H2,1H3,(H,15,16)
InChIKeyPNKJYFRGPXXVDO-UHFFFAOYSA-N
XLogP1.20
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-1-piperidin-4-ylethanol
CID 54545036
3-(pyrrolidine-3-carbonyl)benzoic acid
CID 105473765
4-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid
CID 115042008
1-(3-aminophenyl)-1-piperidin-4-ylethanol
CID 115032215
(1S)-1-phenyl-1-[(3R)-pyrrolidin-3-yl]propan-1-ol
CID 124705714
2-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzaldehyde
CID 115031453
1-(2-methylphenyl)-1-pyrrolidin-3-ylethanol
CID 105457980
1-(3,4-dimethylphenyl)-1-piperidin-4-ylethanol
CID 82290252
3-[2-(3-bromophenyl)propan-2-yl]pyrrolidine
CID 82625311
3-(2-carboxypropan-2-yl)benzoic acid
CID 19965411
3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid
CID 115025774
N-(3-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
CID 79886276

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid?
The IUPAC name of 3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid (CID 115040778) is 3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid.
What is the SMILES notation for 3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid?
The canonical SMILES for 3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid is CC(O)(c1cccc(C(=O)O)c1)C1CCNC1.
What is the InChIKey of 3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid?
The InChIKey is PNKJYFRGPXXVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(17,11-5-6-14-8-11)10-4-2-3-9(7-10)12(15)16/h2-4,7,11,14,17H,5-6,8H2,1H3,(H,15,16).
What are the key properties of 3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid?
3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid is sourced from PubChem (CID 115040778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).