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

C13H17NO2 — CID 166708021

IUPAC3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)[C@@H]1CCNC1
InChIInChI=1S/C13H17NO2/c15-13(16)12(11-6-7-14-9-11)8-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2,(H,15,16)/t11-,12?/m1/s1
InChIKeyOSTNIMGVYREMID-JHJMLUEUSA-N
MW219.28 g/mol
LogP1.54
Rot. Bonds4

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

3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid (PubChem CID 166708021) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
PubChem CID166708021
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)[C@@H]1CCNC1
InChIInChI=1S/C13H17NO2/c15-13(16)12(11-6-7-14-9-11)8-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2,(H,15,16)/t11-,12?/m1/s1
InChIKeyOSTNIMGVYREMID-JHJMLUEUSA-N
XLogP1.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid
CID 176760757
3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 155369482
(2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176774914
(2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 157022626
(2-phenyl-1-pyrrolidin-3-ylethyl)carbamic acid
CID 67098900
3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 169108974
(2S)-3-[3-(2-cyclopropylethylamino)phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176760763
(2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176775203
(2S)-3-[3-[(4-phenylmethoxyphenyl)carbamoylamino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 170084964
(2S)-2-[(3R)-pyrrolidin-3-yl]-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid
CID 170085675
(2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]acetyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176774872
(2S)-3-[3-[[[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 178043279

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid (CID 166708021) is 3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid is O=C(O)C(Cc1ccccc1)[C@@H]1CCNC1.
What is the InChIKey of 3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid?
The InChIKey is OSTNIMGVYREMID-JHJMLUEUSA-N. The full InChI is InChI=1S/C13H17NO2/c15-13(16)12(11-6-7-14-9-11)8-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2,(H,15,16)/t11-,12?/m1/s1.
What are the key properties of 3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid?
3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid has a molecular weight of 219.28 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 166708021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).