(2S)-2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-2-phenylpropanoic acid

C20H23NO3 — CID 20664100

IUPAC(2S)-2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-2-phenylpropanoic acid
SMILESC[C@@](C(=O)O)(c1ccccc1)N1C[C@@H](CO)[C@@H](c2ccccc2)C1
InChIInChI=1S/C20H23NO3/c1-20(19(23)24,17-10-6-3-7-11-17)21-12-16(14-22)18(13-21)15-8-4-2-5-9-15/h2-11,16,18,22H,12-14H2,1H3,(H,23,24)/t16-,18+,20-/m0/s1
InChIKeySDHFCFSYHIBKPZ-HQRMLTQVSA-N
MW325.41 g/mol
LogP2.69
Rot. Bonds5

About (2S)-2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-2-phenylpropanoic acid

(2S)-2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-2-phenylpropanoic acid (PubChem CID 20664100) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2S)-2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-2-phenylpropanoic acid
PubChem CID20664100
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(2S)-2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-2-phenylpropanoic acid
SMILESC[C@@](C(=O)O)(c1ccccc1)N1C[C@@H](CO)[C@@H](c2ccccc2)C1
InChIInChI=1S/C20H23NO3/c1-20(19(23)24,17-10-6-3-7-11-17)21-12-16(14-22)18(13-21)15-8-4-2-5-9-15/h2-11,16,18,22H,12-14H2,1H3,(H,23,24)/t16-,18+,20-/m0/s1
InChIKeySDHFCFSYHIBKPZ-HQRMLTQVSA-N
XLogP2.69
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylazetidin-1-yl)-2-phenylpropanoic acid
CID 79695383
(2R)-2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]propanoic acid
CID 20672324
2-phenyl-2-piperidin-1-ylpropanoic acid
CID 43803809
2-(3-aminopyrrolidin-1-yl)-2-phenylpropanoic acid
CID 115000736
2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanol
CID 129498083
2,2,2-trifluoro-1-[(3S,4S)-4-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone
CID 59178499
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
[4-(3-bromophenyl)-1-methylpyrrolidin-3-yl]methanol
CID 102568208
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
methyl (2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-phenylpropanoate
CID 97034680
tert-butyl (4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 154555062
[(1S,2S)-2-phenylcyclobutyl]methanol
CID 99991987

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-2-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-2-phenylpropanoic acid (CID 20664100) is (2S)-2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-2-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-2-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-2-phenylpropanoic acid is C[C@@](C(=O)O)(c1ccccc1)N1C[C@@H](CO)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2S)-2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-2-phenylpropanoic acid?
The InChIKey is SDHFCFSYHIBKPZ-HQRMLTQVSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(19(23)24,17-10-6-3-7-11-17)21-12-16(14-22)18(13-21)15-8-4-2-5-9-15/h2-11,16,18,22H,12-14H2,1H3,(H,23,24)/t16-,18+,20-/m0/s1.
What are the key properties of (2S)-2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-2-phenylpropanoic acid?
(2S)-2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-2-phenylpropanoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-2-phenylpropanoic acid is sourced from PubChem (CID 20664100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).