(3R)-1-[(1S,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-3-methylpiperidin-4-one

C16H17Cl2NO2 — CID 124730027

IUPAC(3R)-1-[(1S,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-3-methylpiperidin-4-one
SMILESC[C@@H]1CN(C(=O)[C@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)CCC1=O
InChIInChI=1S/C16H17Cl2NO2/c1-9-8-19(3-2-15(9)20)16(21)14-7-13(14)10-4-11(17)6-12(18)5-10/h4-6,9,13-14H,2-3,7-8H2,1H3/t9-,13+,14+/m1/s1
InChIKeyGWPLDLZVBZFSJB-IIMNLJJBSA-N
MW326.22 g/mol
LogP3.53
Rot. Bonds2

About (3R)-1-[(1S,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-3-methylpiperidin-4-one

(3R)-1-[(1S,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-3-methylpiperidin-4-one (PubChem CID 124730027) has the molecular formula C16H17Cl2NO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is (3R)-1-[(1S,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-3-methylpiperidin-4-one.

Molecular Properties

Compound Name(3R)-1-[(1S,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-3-methylpiperidin-4-one
PubChem CID124730027
Molecular FormulaC16H17Cl2NO2
Molecular Weight326.22 g/mol
Exact Mass325.06
IUPAC Name(3R)-1-[(1S,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-3-methylpiperidin-4-one
SMILESC[C@@H]1CN(C(=O)[C@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)CCC1=O
InChIInChI=1S/C16H17Cl2NO2/c1-9-8-19(3-2-15(9)20)16(21)14-7-13(14)10-4-11(17)6-12(18)5-10/h4-6,9,13-14H,2-3,7-8H2,1H3/t9-,13+,14+/m1/s1
InChIKeyGWPLDLZVBZFSJB-IIMNLJJBSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-3-methylpiperidin-4-one?
The IUPAC name of (3R)-1-[(1S,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-3-methylpiperidin-4-one (CID 124730027) is (3R)-1-[(1S,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-3-methylpiperidin-4-one.
What is the SMILES notation for (3R)-1-[(1S,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-3-methylpiperidin-4-one?
The canonical SMILES for (3R)-1-[(1S,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-3-methylpiperidin-4-one is C[C@@H]1CN(C(=O)[C@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)CCC1=O.
What is the InChIKey of (3R)-1-[(1S,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-3-methylpiperidin-4-one?
The InChIKey is GWPLDLZVBZFSJB-IIMNLJJBSA-N. The full InChI is InChI=1S/C16H17Cl2NO2/c1-9-8-19(3-2-15(9)20)16(21)14-7-13(14)10-4-11(17)6-12(18)5-10/h4-6,9,13-14H,2-3,7-8H2,1H3/t9-,13+,14+/m1/s1.
What are the key properties of (3R)-1-[(1S,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-3-methylpiperidin-4-one?
(3R)-1-[(1S,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-3-methylpiperidin-4-one has a molecular weight of 326.22 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-3-methylpiperidin-4-one is sourced from PubChem (CID 124730027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).