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

C22H30ClNO2 — CID 138641760

IUPAC(3R)-6-(4-chlorophenyl)-1-[1-(oxan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@H]1CCC(c2ccc(Cl)cc2)N(C(CC)C2CCCCO2)C1=O
InChIInChI=1S/C22H30ClNO2/c1-3-7-17-11-14-20(16-9-12-18(23)13-10-16)24(22(17)25)19(4-2)21-8-5-6-15-26-21/h3,9-10,12-13,17,19-21H,1,4-8,11,14-15H2,2H3/t17-,19?,20?,21?/m0/s1
InChIKeyUQQHMRNURAWSBF-IIDKWZDJSA-N
MW375.94 g/mol
LogP5.54
Rot. Bonds6

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

(3R)-6-(4-chlorophenyl)-1-[1-(oxan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one (PubChem CID 138641760) has the molecular formula C22H30ClNO2 and a molecular weight of 375.94 g/mol. Its IUPAC name is (3R)-6-(4-chlorophenyl)-1-[1-(oxan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-6-(4-chlorophenyl)-1-[1-(oxan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one
PubChem CID138641760
Molecular FormulaC22H30ClNO2
Molecular Weight375.94 g/mol
Exact Mass375.20
IUPAC Name(3R)-6-(4-chlorophenyl)-1-[1-(oxan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@H]1CCC(c2ccc(Cl)cc2)N(C(CC)C2CCCCO2)C1=O
InChIInChI=1S/C22H30ClNO2/c1-3-7-17-11-14-20(16-9-12-18(23)13-10-16)24(22(17)25)19(4-2)21-8-5-6-15-26-21/h3,9-10,12-13,17,19-21H,1,4-8,11,14-15H2,2H3/t17-,19?,20?,21?/m0/s1
InChIKeyUQQHMRNURAWSBF-IIDKWZDJSA-N
XLogP5.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.94
LogP ≤ 55.54
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-[1-(oxan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one?
The IUPAC name of (3R)-6-(4-chlorophenyl)-1-[1-(oxan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one (CID 138641760) is (3R)-6-(4-chlorophenyl)-1-[1-(oxan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (3R)-6-(4-chlorophenyl)-1-[1-(oxan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3R)-6-(4-chlorophenyl)-1-[1-(oxan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one is C=CC[C@H]1CCC(c2ccc(Cl)cc2)N(C(CC)C2CCCCO2)C1=O.
What is the InChIKey of (3R)-6-(4-chlorophenyl)-1-[1-(oxan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one?
The InChIKey is UQQHMRNURAWSBF-IIDKWZDJSA-N. The full InChI is InChI=1S/C22H30ClNO2/c1-3-7-17-11-14-20(16-9-12-18(23)13-10-16)24(22(17)25)19(4-2)21-8-5-6-15-26-21/h3,9-10,12-13,17,19-21H,1,4-8,11,14-15H2,2H3/t17-,19?,20?,21?/m0/s1.
What are the key properties of (3R)-6-(4-chlorophenyl)-1-[1-(oxan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one?
(3R)-6-(4-chlorophenyl)-1-[1-(oxan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one has a molecular weight of 375.94 g/mol, XLogP of 5.54, 6 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-[1-(oxan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 138641760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).