3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid

C21H28N2O4 — CID 124697164

IUPAC3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
SMILESCc1ccc(CN2C[C@@H](C(=O)N3CCC[C@@H](CCC(=O)O)C3)CC2=O)cc1
InChIInChI=1S/C21H28N2O4/c1-15-4-6-17(7-5-15)13-23-14-18(11-19(23)24)21(27)22-10-2-3-16(12-22)8-9-20(25)26/h4-7,16,18H,2-3,8-14H2,1H3,(H,25,26)/t16-,18-/m0/s1
InChIKeyIZMQHPAXMLVUGF-WMZOPIPTSA-N
MW372.47 g/mol
LogP2.45
Rot. Bonds6

About 3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid (PubChem CID 124697164) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
PubChem CID124697164
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
SMILESCc1ccc(CN2C[C@@H](C(=O)N3CCC[C@@H](CCC(=O)O)C3)CC2=O)cc1
InChIInChI=1S/C21H28N2O4/c1-15-4-6-17(7-5-15)13-23-14-18(11-19(23)24)21(27)22-10-2-3-16(12-22)8-9-20(25)26/h4-7,16,18H,2-3,8-14H2,1H3,(H,25,26)/t16-,18-/m0/s1
InChIKeyIZMQHPAXMLVUGF-WMZOPIPTSA-N
XLogP2.45
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminopiperidine-1-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 119379101
(3S)-1-[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124697232
(3R)-1-[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124697224
N-[[(3R)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 52632842
3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124700679
(4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 97352310
3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124700202
(4R)-1-[(4-methylphenyl)methyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7892722
(4S)-4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 9145709
4-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 119645946
4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 120816164
3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124694731

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid (CID 124697164) is 3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid is Cc1ccc(CN2C[C@@H](C(=O)N3CCC[C@@H](CCC(=O)O)C3)CC2=O)cc1.
What is the InChIKey of 3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is IZMQHPAXMLVUGF-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-15-4-6-17(7-5-15)13-23-14-18(11-19(23)24)21(27)22-10-2-3-16(12-22)8-9-20(25)26/h4-7,16,18H,2-3,8-14H2,1H3,(H,25,26)/t16-,18-/m0/s1.
What are the key properties of 3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 372.47 g/mol, XLogP of 2.45, 6 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)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124697164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).