3-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]propanoic acid

C16H23NO2 — CID 124683465

IUPAC3-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]propanoic acid
SMILESCC[C@H](c1ccccc1)[C@@H]1CCCN1CCC(=O)O
InChIInChI=1S/C16H23NO2/c1-2-14(13-7-4-3-5-8-13)15-9-6-11-17(15)12-10-16(18)19/h3-5,7-8,14-15H,2,6,9-12H2,1H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyVYBNCKBPAHUUQJ-CABCVRRESA-N
MW261.36 g/mol
LogP3.12
Rot. Bonds6

About 3-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]propanoic acid

3-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 124683465) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 3-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]propanoic acid
PubChem CID124683465
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name3-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]propanoic acid
SMILESCC[C@H](c1ccccc1)[C@@H]1CCCN1CCC(=O)O
InChIInChI=1S/C16H23NO2/c1-2-14(13-7-4-3-5-8-13)15-9-6-11-17(15)12-10-16(18)19/h3-5,7-8,14-15H,2,6,9-12H2,1H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyVYBNCKBPAHUUQJ-CABCVRRESA-N
XLogP3.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]propanoic acid (CID 124683465) is 3-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]propanoic acid is CC[C@H](c1ccccc1)[C@@H]1CCCN1CCC(=O)O.
What is the InChIKey of 3-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is VYBNCKBPAHUUQJ-CABCVRRESA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-14(13-7-4-3-5-8-13)15-9-6-11-17(15)12-10-16(18)19/h3-5,7-8,14-15H,2,6,9-12H2,1H3,(H,18,19)/t14-,15+/m1/s1.
What are the key properties of 3-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]propanoic acid?
3-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 261.36 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 124683465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).