(3R)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one

C20H28ClNOS — CID 138641588

IUPAC(3R)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@H]1CCC(c2ccc(Cl)cc2)N([C@@H](CC)CSCC)C1=O
InChIInChI=1S/C20H28ClNOS/c1-4-7-16-10-13-19(15-8-11-17(21)12-9-15)22(20(16)23)18(5-2)14-24-6-3/h4,8-9,11-12,16,18-19H,1,5-7,10,13-14H2,2-3H3/t16-,18-,19?/m0/s1
InChIKeyOWVJWYTZVKBWIJ-SPIBDARASA-N
MW365.97 g/mol
LogP5.73
Rot. Bonds8

About (3R)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one

(3R)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one (PubChem CID 138641588) has the molecular formula C20H28ClNOS and a molecular weight of 365.97 g/mol. Its IUPAC name is (3R)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
PubChem CID138641588
Molecular FormulaC20H28ClNOS
Molecular Weight365.97 g/mol
Exact Mass365.16
IUPAC Name(3R)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@H]1CCC(c2ccc(Cl)cc2)N([C@@H](CC)CSCC)C1=O
InChIInChI=1S/C20H28ClNOS/c1-4-7-16-10-13-19(15-8-11-17(21)12-9-15)22(20(16)23)18(5-2)14-24-6-3/h4,8-9,11-12,16,18-19H,1,5-7,10,13-14H2,2-3H3/t16-,18-,19?/m0/s1
InChIKeyOWVJWYTZVKBWIJ-SPIBDARASA-N
XLogP5.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.97
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one?
The IUPAC name of (3R)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one (CID 138641588) is (3R)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (3R)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3R)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one is C=CC[C@H]1CCC(c2ccc(Cl)cc2)N([C@@H](CC)CSCC)C1=O.
What is the InChIKey of (3R)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one?
The InChIKey is OWVJWYTZVKBWIJ-SPIBDARASA-N. The full InChI is InChI=1S/C20H28ClNOS/c1-4-7-16-10-13-19(15-8-11-17(21)12-9-15)22(20(16)23)18(5-2)14-24-6-3/h4,8-9,11-12,16,18-19H,1,5-7,10,13-14H2,2-3H3/t16-,18-,19?/m0/s1.
What are the key properties of (3R)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one?
(3R)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one has a molecular weight of 365.97 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 138641588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).