(5S)-5-[(4-chlorophenyl)methyl]-5-[3-oxo-3-[(3S)-3-(3-phenylpropanoyl)piperidin-1-yl]propyl]pyrrolidin-2-one

C28H33ClN2O3 — CID 25306534

IUPAC(5S)-5-[(4-chlorophenyl)methyl]-5-[3-oxo-3-[(3S)-3-(3-phenylpropanoyl)piperidin-1-yl]propyl]pyrrolidin-2-one
SMILESO=C1CC[C@](CCC(=O)N2CCC[C@H](C(=O)CCc3ccccc3)C2)(Cc2ccc(Cl)cc2)N1
InChIInChI=1S/C28H33ClN2O3/c29-24-11-8-22(9-12-24)19-28(16-14-26(33)30-28)17-15-27(34)31-18-4-7-23(20-31)25(32)13-10-21-5-2-1-3-6-21/h1-3,5-6,8-9,11-12,23H,4,7,10,13-20H2,(H,30,33)/t23-,28-/m0/s1
InChIKeySJSUQOVHRDWXOG-FIPFOOKPSA-N
MW481.04 g/mol
LogP4.75
Rot. Bonds9

About (5S)-5-[(4-chlorophenyl)methyl]-5-[3-oxo-3-[(3S)-3-(3-phenylpropanoyl)piperidin-1-yl]propyl]pyrrolidin-2-one

(5S)-5-[(4-chlorophenyl)methyl]-5-[3-oxo-3-[(3S)-3-(3-phenylpropanoyl)piperidin-1-yl]propyl]pyrrolidin-2-one (PubChem CID 25306534) has the molecular formula C28H33ClN2O3 and a molecular weight of 481.04 g/mol. Its IUPAC name is (5S)-5-[(4-chlorophenyl)methyl]-5-[3-oxo-3-[(3S)-3-(3-phenylpropanoyl)piperidin-1-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(4-chlorophenyl)methyl]-5-[3-oxo-3-[(3S)-3-(3-phenylpropanoyl)piperidin-1-yl]propyl]pyrrolidin-2-one
PubChem CID25306534
Molecular FormulaC28H33ClN2O3
Molecular Weight481.04 g/mol
Exact Mass480.22
IUPAC Name(5S)-5-[(4-chlorophenyl)methyl]-5-[3-oxo-3-[(3S)-3-(3-phenylpropanoyl)piperidin-1-yl]propyl]pyrrolidin-2-one
SMILESO=C1CC[C@](CCC(=O)N2CCC[C@H](C(=O)CCc3ccccc3)C2)(Cc2ccc(Cl)cc2)N1
InChIInChI=1S/C28H33ClN2O3/c29-24-11-8-22(9-12-24)19-28(16-14-26(33)30-28)17-15-27(34)31-18-4-7-23(20-31)25(32)13-10-21-5-2-1-3-6-21/h1-3,5-6,8-9,11-12,23H,4,7,10,13-20H2,(H,30,33)/t23-,28-/m0/s1
InChIKeySJSUQOVHRDWXOG-FIPFOOKPSA-N
XLogP4.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]-5-benzylpyrrolidin-2-one
CID 45188730
(5S)-5-[3-[(3S)-3-benzoylpiperidin-1-yl]-3-oxopropyl]-5-benzylpyrrolidin-2-one
CID 42238090
5-benzyl-5-[3-oxo-3-(3-phenylmethoxypiperidin-1-yl)propyl]pyrrolidin-2-one
CID 45218860
(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42212296
5-[3-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
CID 45176353
(5S)-5-[3-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 42406236
(5S)-5-[3-[(3S)-3-methoxypiperidin-1-yl]-3-oxopropyl]-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
CID 42372930
(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42449550
(5R)-5-[3-oxo-3-[(3R)-3-phenylmethoxypiperidin-1-yl]propyl]-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
CID 26333819
ethyl (3R)-1-[3-[(2S)-2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl]piperidine-3-carboxylate
CID 42472892
3-phenyl-1-[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]propan-1-one
CID 95713443
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-cyclohexyl-N-prop-2-ynylpropanamide
CID 42246066

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-chlorophenyl)methyl]-5-[3-oxo-3-[(3S)-3-(3-phenylpropanoyl)piperidin-1-yl]propyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(4-chlorophenyl)methyl]-5-[3-oxo-3-[(3S)-3-(3-phenylpropanoyl)piperidin-1-yl]propyl]pyrrolidin-2-one (CID 25306534) is (5S)-5-[(4-chlorophenyl)methyl]-5-[3-oxo-3-[(3S)-3-(3-phenylpropanoyl)piperidin-1-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(4-chlorophenyl)methyl]-5-[3-oxo-3-[(3S)-3-(3-phenylpropanoyl)piperidin-1-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(4-chlorophenyl)methyl]-5-[3-oxo-3-[(3S)-3-(3-phenylpropanoyl)piperidin-1-yl]propyl]pyrrolidin-2-one is O=C1CC[C@](CCC(=O)N2CCC[C@H](C(=O)CCc3ccccc3)C2)(Cc2ccc(Cl)cc2)N1.
What is the InChIKey of (5S)-5-[(4-chlorophenyl)methyl]-5-[3-oxo-3-[(3S)-3-(3-phenylpropanoyl)piperidin-1-yl]propyl]pyrrolidin-2-one?
The InChIKey is SJSUQOVHRDWXOG-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H33ClN2O3/c29-24-11-8-22(9-12-24)19-28(16-14-26(33)30-28)17-15-27(34)31-18-4-7-23(20-31)25(32)13-10-21-5-2-1-3-6-21/h1-3,5-6,8-9,11-12,23H,4,7,10,13-20H2,(H,30,33)/t23-,28-/m0/s1.
What are the key properties of (5S)-5-[(4-chlorophenyl)methyl]-5-[3-oxo-3-[(3S)-3-(3-phenylpropanoyl)piperidin-1-yl]propyl]pyrrolidin-2-one?
(5S)-5-[(4-chlorophenyl)methyl]-5-[3-oxo-3-[(3S)-3-(3-phenylpropanoyl)piperidin-1-yl]propyl]pyrrolidin-2-one has a molecular weight of 481.04 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-chlorophenyl)methyl]-5-[3-oxo-3-[(3S)-3-(3-phenylpropanoyl)piperidin-1-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 25306534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).