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

C17H23NO3 — CID 176774914

IUPAC(2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
SMILESCC(C)C(=O)c1cccc(C[C@@H](C(=O)O)[C@@H]2CCNC2)c1
InChIInChI=1S/C17H23NO3/c1-11(2)16(19)13-5-3-4-12(8-13)9-15(17(20)21)14-6-7-18-10-14/h3-5,8,11,14-15,18H,6-7,9-10H2,1-2H3,(H,20,21)/t14-,15-/m1/s1
InChIKeyJIKCXKJQENIZDH-HUUCEWRRSA-N
MW289.38 g/mol
LogP2.38
Rot. Bonds6

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

(2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid (PubChem CID 176774914) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
PubChem CID176774914
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
SMILESCC(C)C(=O)c1cccc(C[C@@H](C(=O)O)[C@@H]2CCNC2)c1
InChIInChI=1S/C17H23NO3/c1-11(2)16(19)13-5-3-4-12(8-13)9-15(17(20)21)14-6-7-18-10-14/h3-5,8,11,14-15,18H,6-7,9-10H2,1-2H3,(H,20,21)/t14-,15-/m1/s1
InChIKeyJIKCXKJQENIZDH-HUUCEWRRSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid
CID 176760757
3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 166708021
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-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176775203
(2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 157022626
(2S)-3-[3-(2-cyclopropylethylamino)phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176760763
(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-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]ethyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176774910
(2S)-2-[(3R)-pyrrolidin-3-yl]-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid
CID 170085675
(2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176775041
3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 169108974
(2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid
CID 176774959

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid?
The IUPAC name of (2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid (CID 176774914) is (2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for (2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for (2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid is CC(C)C(=O)c1cccc(C[C@@H](C(=O)O)[C@@H]2CCNC2)c1.
What is the InChIKey of (2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid?
The InChIKey is JIKCXKJQENIZDH-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11(2)16(19)13-5-3-4-12(8-13)9-15(17(20)21)14-6-7-18-10-14/h3-5,8,11,14-15,18H,6-7,9-10H2,1-2H3,(H,20,21)/t14-,15-/m1/s1.
What are the key properties of (2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid?
(2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 176774914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).