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

C22H30ClNO2 — CID 138641349

IUPAC(3R)-6-(4-chlorophenyl)-1-[1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@H]1CCC(c2ccc(Cl)cc2)N(C(CC)COCC2CC2)C1=O
InChIInChI=1S/C22H30ClNO2/c1-3-5-18-10-13-21(17-8-11-19(23)12-9-17)24(22(18)25)20(4-2)15-26-14-16-6-7-16/h3,8-9,11-12,16,18,20-21H,1,4-7,10,13-15H2,2H3/t18-,20?,21?/m0/s1
InChIKeyRZLBOYRHXACHQW-PELRDEGISA-N
MW375.94 g/mol
LogP5.40
Rot. Bonds9

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

(3R)-6-(4-chlorophenyl)-1-[1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one (PubChem CID 138641349) has the molecular formula C22H30ClNO2 and a molecular weight of 375.94 g/mol. Its IUPAC name is (3R)-6-(4-chlorophenyl)-1-[1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-6-(4-chlorophenyl)-1-[1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one
PubChem CID138641349
Molecular FormulaC22H30ClNO2
Molecular Weight375.94 g/mol
Exact Mass375.20
IUPAC Name(3R)-6-(4-chlorophenyl)-1-[1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@H]1CCC(c2ccc(Cl)cc2)N(C(CC)COCC2CC2)C1=O
InChIInChI=1S/C22H30ClNO2/c1-3-5-18-10-13-21(17-8-11-19(23)12-9-17)24(22(18)25)20(4-2)15-26-14-16-6-7-16/h3,8-9,11-12,16,18,20-21H,1,4-7,10,13-15H2,2H3/t18-,20?,21?/m0/s1
InChIKeyRZLBOYRHXACHQW-PELRDEGISA-N
XLogP5.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.94
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R)-6-(4-chlorophenyl)-1-[1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one with MolForge

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Related Compounds

(3R)-6-(4-chlorophenyl)-1-(1-methoxybutan-2-yl)-3-prop-2-enylpiperidin-2-one
CID 138641954
(3R)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 138641588
6-(4-chlorophenyl)-1-(5-hydroxyhexan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 138641630
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 58573741
6-(4-chlorophenyl)-1-(7-oxooctan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 138641449
(3R)-6-(4-chlorophenyl)-1-[1-(oxan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one
CID 138641760
6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one
CID 144758098
(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 58573629
ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate
CID 67999694
2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid
CID 170300097
N-[2-[(6S)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-pyridin-3-ylmethanesulfinamide
CID 138642050
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-prop-2-enylpiperidin-2-one
CID 67998288

Frequently Asked Questions

What is the IUPAC name of (3R)-6-(4-chlorophenyl)-1-[1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one?
The IUPAC name of (3R)-6-(4-chlorophenyl)-1-[1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one (CID 138641349) is (3R)-6-(4-chlorophenyl)-1-[1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (3R)-6-(4-chlorophenyl)-1-[1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3R)-6-(4-chlorophenyl)-1-[1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one is C=CC[C@H]1CCC(c2ccc(Cl)cc2)N(C(CC)COCC2CC2)C1=O.
What is the InChIKey of (3R)-6-(4-chlorophenyl)-1-[1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one?
The InChIKey is RZLBOYRHXACHQW-PELRDEGISA-N. The full InChI is InChI=1S/C22H30ClNO2/c1-3-5-18-10-13-21(17-8-11-19(23)12-9-17)24(22(18)25)20(4-2)15-26-14-16-6-7-16/h3,8-9,11-12,16,18,20-21H,1,4-7,10,13-15H2,2H3/t18-,20?,21?/m0/s1.
What are the key properties of (3R)-6-(4-chlorophenyl)-1-[1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one?
(3R)-6-(4-chlorophenyl)-1-[1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one has a molecular weight of 375.94 g/mol, XLogP of 5.40, 9 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-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 138641349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).