3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid

C20H26N2O4 — CID 124700484

IUPAC3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)Cc2ccc(N3CCCC3=O)cc2)C1
InChIInChI=1S/C20H26N2O4/c23-18-4-2-12-22(18)17-8-5-15(6-9-17)13-19(24)21-11-1-3-16(14-21)7-10-20(25)26/h5-6,8-9,16H,1-4,7,10-14H2,(H,25,26)/t16-/m0/s1
InChIKeyRZHPJSJJQIDMRL-INIZCTEOSA-N
MW358.44 g/mol
LogP2.46
Rot. Bonds6

About 3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid (PubChem CID 124700484) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid
PubChem CID124700484
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)Cc2ccc(N3CCCC3=O)cc2)C1
InChIInChI=1S/C20H26N2O4/c23-18-4-2-12-22(18)17-8-5-15(6-9-17)13-19(24)21-11-1-3-16(14-21)7-10-20(25)26/h5-6,8-9,16H,1-4,7,10-14H2,(H,25,26)/t16-/m0/s1
InChIKeyRZHPJSJJQIDMRL-INIZCTEOSA-N
XLogP2.46
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124701583
3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124686051
1-[4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]phenyl]pyrrolidin-2-one;hydrochloride
CID 119595857
3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124688981
3-[(3R)-1-[2-(4-phenylphenyl)acetyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 25452719
1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 110886824
(3S)-1-[2-(4-chlorophenyl)acetyl]-N-methyl-N-[4-(2-oxopiperidin-1-yl)phenyl]piperidine-3-carboxamide
CID 66574037
1-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenyl]pyrrolidin-2-one
CID 9255742
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 62372342
2-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 18157169
3-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124685255
3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]propanoic acid
CID 62215948

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid (CID 124700484) is 3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCN(C(=O)Cc2ccc(N3CCCC3=O)cc2)C1.
What is the InChIKey of 3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid?
The InChIKey is RZHPJSJJQIDMRL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N2O4/c23-18-4-2-12-22(18)17-8-5-15(6-9-17)13-19(24)21-11-1-3-16(14-21)7-10-20(25)26/h5-6,8-9,16H,1-4,7,10-14H2,(H,25,26)/t16-/m0/s1.
What are the key properties of 3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid has a molecular weight of 358.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124700484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).