(3R)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one

C21H28ClNO2 — CID 138641817

IUPAC(3R)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@@]1(C)CCC(c2ccc(Cl)cc2)N(C(C(C)O)C2CC2)C1=O
InChIInChI=1S/C21H28ClNO2/c1-4-12-21(3)13-11-18(15-7-9-17(22)10-8-15)23(20(21)25)19(14(2)24)16-5-6-16/h4,7-10,14,16,18-19,24H,1,5-6,11-13H2,2-3H3/t14?,18?,19?,21-/m0/s1
InChIKeyUNCOYWWBSAKTEQ-CTRNPOFBSA-N
MW361.91 g/mol
LogP4.75
Rot. Bonds6

About (3R)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one

(3R)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 138641817) has the molecular formula C21H28ClNO2 and a molecular weight of 361.91 g/mol. Its IUPAC name is (3R)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one
PubChem CID138641817
Molecular FormulaC21H28ClNO2
Molecular Weight361.91 g/mol
Exact Mass361.18
IUPAC Name(3R)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@@]1(C)CCC(c2ccc(Cl)cc2)N(C(C(C)O)C2CC2)C1=O
InChIInChI=1S/C21H28ClNO2/c1-4-12-21(3)13-11-18(15-7-9-17(22)10-8-15)23(20(21)25)19(14(2)24)16-5-6-16/h4,7-10,14,16,18-19,24H,1,5-6,11-13H2,2-3H3/t14?,18?,19?,21-/m0/s1
InChIKeyUNCOYWWBSAKTEQ-CTRNPOFBSA-N
XLogP4.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.91
LogP ≤ 54.75
H-Bond Donors ≤ 51
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-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one?
The IUPAC name of (3R)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one (CID 138641817) is (3R)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (3R)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3R)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(C)CCC(c2ccc(Cl)cc2)N(C(C(C)O)C2CC2)C1=O.
What is the InChIKey of (3R)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one?
The InChIKey is UNCOYWWBSAKTEQ-CTRNPOFBSA-N. The full InChI is InChI=1S/C21H28ClNO2/c1-4-12-21(3)13-11-18(15-7-9-17(22)10-8-15)23(20(21)25)19(14(2)24)16-5-6-16/h4,7-10,14,16,18-19,24H,1,5-6,11-13H2,2-3H3/t14?,18?,19?,21-/m0/s1.
What are the key properties of (3R)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one?
(3R)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 361.91 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 138641817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).