(4R,5S)-4-(3,5-dichlorophenyl)-1-ethyl-5-methylpyrrolidin-2-one

C13H15Cl2NO — CID 70899696

IUPAC(4R,5S)-4-(3,5-dichlorophenyl)-1-ethyl-5-methylpyrrolidin-2-one
SMILESCCN1C(=O)C[C@H](c2cc(Cl)cc(Cl)c2)[C@@H]1C
InChIInChI=1S/C13H15Cl2NO/c1-3-16-8(2)12(7-13(16)17)9-4-10(14)6-11(15)5-9/h4-6,8,12H,3,7H2,1-2H3/t8-,12-/m0/s1
InChIKeyDCLNGXXFNSOLGC-UFBFGSQYSA-N
MW272.17 g/mol
LogP3.72
Rot. Bonds2

About (4R,5S)-4-(3,5-dichlorophenyl)-1-ethyl-5-methylpyrrolidin-2-one

(4R,5S)-4-(3,5-dichlorophenyl)-1-ethyl-5-methylpyrrolidin-2-one (PubChem CID 70899696) has the molecular formula C13H15Cl2NO and a molecular weight of 272.17 g/mol. Its IUPAC name is (4R,5S)-4-(3,5-dichlorophenyl)-1-ethyl-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-(3,5-dichlorophenyl)-1-ethyl-5-methylpyrrolidin-2-one
PubChem CID70899696
Molecular FormulaC13H15Cl2NO
Molecular Weight272.17 g/mol
Exact Mass271.05
IUPAC Name(4R,5S)-4-(3,5-dichlorophenyl)-1-ethyl-5-methylpyrrolidin-2-one
SMILESCCN1C(=O)C[C@H](c2cc(Cl)cc(Cl)c2)[C@@H]1C
InChIInChI=1S/C13H15Cl2NO/c1-3-16-8(2)12(7-13(16)17)9-4-10(14)6-11(15)5-9/h4-6,8,12H,3,7H2,1-2H3/t8-,12-/m0/s1
InChIKeyDCLNGXXFNSOLGC-UFBFGSQYSA-N
XLogP3.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(3,5-dichlorophenyl)-1-ethyl-5-methylpyrrolidin-2-one?
The IUPAC name of (4R,5S)-4-(3,5-dichlorophenyl)-1-ethyl-5-methylpyrrolidin-2-one (CID 70899696) is (4R,5S)-4-(3,5-dichlorophenyl)-1-ethyl-5-methylpyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4-(3,5-dichlorophenyl)-1-ethyl-5-methylpyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4-(3,5-dichlorophenyl)-1-ethyl-5-methylpyrrolidin-2-one is CCN1C(=O)C[C@H](c2cc(Cl)cc(Cl)c2)[C@@H]1C.
What is the InChIKey of (4R,5S)-4-(3,5-dichlorophenyl)-1-ethyl-5-methylpyrrolidin-2-one?
The InChIKey is DCLNGXXFNSOLGC-UFBFGSQYSA-N. The full InChI is InChI=1S/C13H15Cl2NO/c1-3-16-8(2)12(7-13(16)17)9-4-10(14)6-11(15)5-9/h4-6,8,12H,3,7H2,1-2H3/t8-,12-/m0/s1.
What are the key properties of (4R,5S)-4-(3,5-dichlorophenyl)-1-ethyl-5-methylpyrrolidin-2-one?
(4R,5S)-4-(3,5-dichlorophenyl)-1-ethyl-5-methylpyrrolidin-2-one has a molecular weight of 272.17 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(3,5-dichlorophenyl)-1-ethyl-5-methylpyrrolidin-2-one is sourced from PubChem (CID 70899696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).