(2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid

C14H19NO2 — CID 11470323

IUPAC(2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)C[C@@H]1CCCN1
InChIInChI=1S/C14H19NO2/c16-14(17)12(10-13-7-4-8-15-13)9-11-5-2-1-3-6-11/h1-3,5-6,12-13,15H,4,7-10H2,(H,16,17)/t12-,13-/m0/s1
InChIKeyASCJQBBIOVSFIC-STQMWFEESA-N
MW233.31 g/mol
LogP2.07
Rot. Bonds5

About (2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid

(2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid (PubChem CID 11470323) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
PubChem CID11470323
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)C[C@@H]1CCCN1
InChIInChI=1S/C14H19NO2/c16-14(17)12(10-13-7-4-8-15-13)9-11-5-2-1-3-6-11/h1-3,5-6,12-13,15H,4,7-10H2,(H,16,17)/t12-,13-/m0/s1
InChIKeyASCJQBBIOVSFIC-STQMWFEESA-N
XLogP2.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-fluoro-3-phenylpropyl)piperidine
CID 105478188
benzyl-[[(2R)-pyrrolidin-2-yl]methyl]carbamic acid
CID 66658800
benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid
CID 66658752
2-benzyl-3-(oxolan-2-yl)propanoic acid
CID 44719068
N,3-diphenyl-2-[(2-pyrrolidin-2-ylacetyl)amino]propanamide;hydrochloride
CID 119780429
N-(2,3-diphenylpropyl)-2-pyrrolidin-2-ylacetamide
CID 119803974
4-phenyl-1-[(2S)-pyrrolidin-2-yl]butan-2-one
CID 70184380
1-phenyl-3-piperidin-2-ylpropan-2-one
CID 22237365
4-phenyl-N-[[(2R)-pyrrolidin-2-yl]methyl]butanamide
CID 11382839
N-[1-(dimethylamino)-3-phenylpropan-2-yl]-2-pyrrolidin-2-ylacetamide
CID 119859537
1-phenyl-2-pyrrolidin-2-ylethanone
CID 14176779
(4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797267

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid?
The IUPAC name of (2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid (CID 11470323) is (2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid is O=C(O)[C@@H](Cc1ccccc1)C[C@@H]1CCCN1.
What is the InChIKey of (2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid?
The InChIKey is ASCJQBBIOVSFIC-STQMWFEESA-N. The full InChI is InChI=1S/C14H19NO2/c16-14(17)12(10-13-7-4-8-15-13)9-11-5-2-1-3-6-11/h1-3,5-6,12-13,15H,4,7-10H2,(H,16,17)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid?
(2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 11470323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).