methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate

C22H29NO4S — CID 66791198

IUPACmethyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate
SMILESCOC(=O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(=O)Cc1ccccc1
InChIInChI=1S/C22H29NO4S/c1-27-22(26)11-6-15-28-16-14-23-19(9-5-10-21(23)25)12-13-20(24)17-18-7-3-2-4-8-18/h2-4,7-8,12-13,19H,5-6,9-11,14-17H2,1H3/b13-12+/t19-/m1/s1
InChIKeyXUQBDAGQDZXZAS-JXOMPUQVSA-N
MW403.54 g/mol
LogP3.42
Rot. Bonds11

About methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate

methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate (PubChem CID 66791198) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate
PubChem CID66791198
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Namemethyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate
SMILESCOC(=O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(=O)Cc1ccccc1
InChIInChI=1S/C22H29NO4S/c1-27-22(26)11-6-15-28-16-14-23-19(9-5-10-21(23)25)12-13-20(24)17-18-7-3-2-4-8-18/h2-4,7-8,12-13,19H,5-6,9-11,14-17H2,1H3/b13-12+/t19-/m1/s1
InChIKeyXUQBDAGQDZXZAS-JXOMPUQVSA-N
XLogP3.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

(6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one
CID 58770094
methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate
CID 69020325
(6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one
CID 173142866
4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid
CID 162285370
7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid
CID 162286159
ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate
CID 20801282
methyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate
CID 22592566
methyl 4-[2-[(2R)-2-[(E,3S)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
CID 69246464
4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
CID 162191249
methyl (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 69022656
methyl 2-[4-[2-[4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
CID 66885611
methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 118692114

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate?
The IUPAC name of methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate (CID 66791198) is methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate.
What is the SMILES notation for methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate?
The canonical SMILES for methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate is COC(=O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(=O)Cc1ccccc1.
What is the InChIKey of methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate?
The InChIKey is XUQBDAGQDZXZAS-JXOMPUQVSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-27-22(26)11-6-15-28-16-14-23-19(9-5-10-21(23)25)12-13-20(24)17-18-7-3-2-4-8-18/h2-4,7-8,12-13,19H,5-6,9-11,14-17H2,1H3/b13-12+/t19-/m1/s1.
What are the key properties of methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate?
methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate has a molecular weight of 403.54 g/mol, XLogP of 3.42, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate is sourced from PubChem (CID 66791198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).