(2S)-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid

C13H17NO3 — CID 57307029

IUPAC(2S)-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CC(O)c1ccccc1
InChIInChI=1S/C13H17NO3/c15-12(10-5-2-1-3-6-10)9-14-8-4-7-11(14)13(16)17/h1-3,5-6,11-12,15H,4,7-9H2,(H,16,17)/t11-,12?/m0/s1
InChIKeyGQGMOTSCGXYODD-PXYINDEMSA-N
MW235.28 g/mol
LogP1.27
Rot. Bonds4

About (2S)-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid (PubChem CID 57307029) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2S)-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid
PubChem CID57307029
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2S)-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CC(O)c1ccccc1
InChIInChI=1S/C13H17NO3/c15-12(10-5-2-1-3-6-10)9-14-8-4-7-11(14)13(16)17/h1-3,5-6,11-12,15H,4,7-9H2,(H,16,17)/t11-,12?/m0/s1
InChIKeyGQGMOTSCGXYODD-PXYINDEMSA-N
XLogP1.27
TPSA60.77 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 ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
N-(Carbobenzyloxy)-DL-proline
CID 232388
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517
1-Phenyl-2-(pyrrolidin-1-yl)propan-1-ol, (1S,2R)-
CID 9942483
1-Phenyl-2-(pyrrolidin-1-yl)propan-1-ol, (1R,2S)-
CID 10856631
2-[2-(Hydroxymethyl)-1-pyrrolidinyl]-2-oxo-1-phenylethanol
CID 10900597
7-[(R)-2-((E)-3-Hydroxy-3-phenyl-propenyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44289969
1-Phenyl-2-(pyrrolidin-1-yl)propan-1-ol, erythro-
CID 11830572
(R)-1-((Benzyloxy)carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 66750957
1-Phenyl-2-pyrrolidin-1-ylethanol
CID 221213
alpha-Phenyl-beta-propyl-1-pyrrolidineethanol
CID 101616949

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid (CID 57307029) is (2S)-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1CC(O)c1ccccc1.
What is the InChIKey of (2S)-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GQGMOTSCGXYODD-PXYINDEMSA-N. The full InChI is InChI=1S/C13H17NO3/c15-12(10-5-2-1-3-6-10)9-14-8-4-7-11(14)13(16)17/h1-3,5-6,11-12,15H,4,7-9H2,(H,16,17)/t11-,12?/m0/s1.
What are the key properties of (2S)-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57307029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).