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

C14H19NO3 — CID 20672324

IUPAC(2R)-2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)N1C[C@H](CO)[C@@H](c2ccccc2)C1
InChIInChI=1S/C14H19NO3/c1-10(14(17)18)15-7-12(9-16)13(8-15)11-5-3-2-4-6-11/h2-6,10,12-13,16H,7-9H2,1H3,(H,17,18)/t10-,12-,13-/m1/s1
InChIKeyIPWZZPAJIQVYDG-RAIGVLPGSA-N
MW249.31 g/mol
LogP1.17
Rot. Bonds4

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

(2R)-2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]propanoic acid (PubChem CID 20672324) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2R)-2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]propanoic acid
PubChem CID20672324
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(2R)-2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)N1C[C@H](CO)[C@@H](c2ccccc2)C1
InChIInChI=1S/C14H19NO3/c1-10(14(17)18)15-7-12(9-16)13(8-15)11-5-3-2-4-6-11/h2-6,10,12-13,16H,7-9H2,1H3,(H,17,18)/t10-,12-,13-/m1/s1
InChIKeyIPWZZPAJIQVYDG-RAIGVLPGSA-N
XLogP1.17
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]propanoic acid
CID 20672313
(2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid
CID 124683616
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]propanamide
CID 114263437
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-diethylpropanamide;hydrochloride
CID 120758550
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-diethylpropanamide
CID 120760495
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
CID 120758563
(2S)-2-[(3S,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-2-phenylpropanoic acid
CID 20664100
2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanol
CID 129498083
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1-phenylethyl)propanamide
CID 120758493
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-ethyl-N-phenylpropanamide
CID 120758926
(2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
CID 59959101
(2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid
CID 20664083

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]propanoic acid (CID 20672324) is (2R)-2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]propanoic acid is C[C@H](C(=O)O)N1C[C@H](CO)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]propanoic acid?
The InChIKey is IPWZZPAJIQVYDG-RAIGVLPGSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(14(17)18)15-7-12(9-16)13(8-15)11-5-3-2-4-6-11/h2-6,10,12-13,16H,7-9H2,1H3,(H,17,18)/t10-,12-,13-/m1/s1.
What are the key properties of (2R)-2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]propanoic acid?
(2R)-2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 20672324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).