3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid

C20H26N2O4 — CID 124694731

IUPAC3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
SMILESCc1ccc(N2CC[C@@H](C(=O)N3CCC[C@@H](CCC(=O)O)C3)C2=O)cc1
InChIInChI=1S/C20H26N2O4/c1-14-4-7-16(8-5-14)22-12-10-17(20(22)26)19(25)21-11-2-3-15(13-21)6-9-18(23)24/h4-5,7-8,15,17H,2-3,6,9-13H2,1H3,(H,23,24)/t15-,17-/m0/s1
InChIKeyXNUKPZXWQPSFCO-RDJZCZTQSA-N
MW358.44 g/mol
LogP2.45
Rot. Bonds5

About 3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid (PubChem CID 124694731) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
PubChem CID124694731
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
SMILESCc1ccc(N2CC[C@@H](C(=O)N3CCC[C@@H](CCC(=O)O)C3)C2=O)cc1
InChIInChI=1S/C20H26N2O4/c1-14-4-7-16(8-5-14)22-12-10-17(20(22)26)19(25)21-11-2-3-15(13-21)6-9-18(23)24/h4-5,7-8,15,17H,2-3,6,9-13H2,1H3,(H,23,24)/t15-,17-/m0/s1
InChIKeyXNUKPZXWQPSFCO-RDJZCZTQSA-N
XLogP2.45
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110903002
3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 86938919
3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124697164
1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119167948
(3S)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 124695127
3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 120536676
3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124701856
3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 97161540
3-[(3R)-1-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]piperidin-3-yl]propanoic acid
CID 125118153
3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid
CID 124700484
(3R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 124695032
3-[(3R)-1-(1,6-dimethyl-4-oxopyridine-3-carbonyl)piperidin-3-yl]propanoic acid
CID 125435416

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid (CID 124694731) is 3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid is Cc1ccc(N2CC[C@@H](C(=O)N3CCC[C@@H](CCC(=O)O)C3)C2=O)cc1.
What is the InChIKey of 3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is XNUKPZXWQPSFCO-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-14-4-7-16(8-5-14)22-12-10-17(20(22)26)19(25)21-11-2-3-15(13-21)6-9-18(23)24/h4-5,7-8,15,17H,2-3,6,9-13H2,1H3,(H,23,24)/t15-,17-/m0/s1.
What are the key properties of 3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 358.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124694731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).