2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid

C13H17NO3 — CID 129393692

IUPAC2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid
SMILESC[C@H](O)[C@H]1CCN(c2ccccc2C(=O)O)C1
InChIInChI=1S/C13H17NO3/c1-9(15)10-6-7-14(8-10)12-5-3-2-4-11(12)13(16)17/h2-5,9-10,15H,6-8H2,1H3,(H,16,17)/t9-,10-/m0/s1
InChIKeyGDRKIJIAKPUTHU-UWVGGRQHSA-N
MW235.28 g/mol
LogP1.59
Rot. Bonds3

About 2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid

2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid (PubChem CID 129393692) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid
PubChem CID129393692
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid
SMILESC[C@H](O)[C@H]1CCN(c2ccccc2C(=O)O)C1
InChIInChI=1S/C13H17NO3/c1-9(15)10-6-7-14(8-10)12-5-3-2-4-11(12)13(16)17/h2-5,9-10,15H,6-8H2,1H3,(H,16,17)/t9-,10-/m0/s1
InChIKeyGDRKIJIAKPUTHU-UWVGGRQHSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid
CID 129394712
2-(3-hydroxy-4-methylpiperidin-1-yl)benzoic acid
CID 102958633
(1R)-1-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]phenyl]propan-1-ol
CID 113359067
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 115966620
1-(2-carboxyphenyl)piperidine-4-carboxylic acid
CID 82537864
1-(2-carboxyphenyl)piperidine-3-carboxylic acid
CID 82537818
2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid
CID 129494363
1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 113356001
2-[(3R)-3-propan-2-ylpiperazin-1-yl]benzoic acid
CID 45073219
1-[1-[2-(aminomethyl)-3-fluorophenyl]pyrrolidin-3-yl]ethanol
CID 112624306
2-[(3S)-3-methylpiperazin-1-yl]benzoic acid
CID 45073200
2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
CID 121201742

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid (CID 129393692) is 2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid is C[C@H](O)[C@H]1CCN(c2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid?
The InChIKey is GDRKIJIAKPUTHU-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(15)10-6-7-14(8-10)12-5-3-2-4-11(12)13(16)17/h2-5,9-10,15H,6-8H2,1H3,(H,16,17)/t9-,10-/m0/s1.
What are the key properties of 2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid?
2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 129393692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).