(3S,4R)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one

C20H29Cl2NO — CID 100987578

IUPAC(3S,4R)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one
SMILESCCCCCC[C@@]1(Cl)C(=O)N(Cc2ccccc2)C[C@@H]1C(C)(C)Cl
InChIInChI=1S/C20H29Cl2NO/c1-4-5-6-10-13-20(22)17(19(2,3)21)15-23(18(20)24)14-16-11-8-7-9-12-16/h7-9,11-12,17H,4-6,10,13-15H2,1-3H3/t17-,20+/m1/s1
InChIKeyUBXMMXOYWJUDPB-XLIONFOSSA-N
MW370.36 g/mol
LogP5.61
Rot. Bonds8

About (3S,4R)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one

(3S,4R)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one (PubChem CID 100987578) has the molecular formula C20H29Cl2NO and a molecular weight of 370.36 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one
PubChem CID100987578
Molecular FormulaC20H29Cl2NO
Molecular Weight370.36 g/mol
Exact Mass369.16
IUPAC Name(3S,4R)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one
SMILESCCCCCC[C@@]1(Cl)C(=O)N(Cc2ccccc2)C[C@@H]1C(C)(C)Cl
InChIInChI=1S/C20H29Cl2NO/c1-4-5-6-10-13-20(22)17(19(2,3)21)15-23(18(20)24)14-16-11-8-7-9-12-16/h7-9,11-12,17H,4-6,10,13-15H2,1-3H3/t17-,20+/m1/s1
InChIKeyUBXMMXOYWJUDPB-XLIONFOSSA-N
XLogP5.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.36
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one
CID 100987573
1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one
CID 102171011
(3S,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987589
(3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987586
(3R)-3-benzyl-3-hexyl-1-phenylazetidin-2-one
CID 166439497
3-benzyl-5-nonyl-5-phenylimidazolidine-2,4-dione
CID 11417958
bis(1-benzylimidazolidine-2,4-dione);hexanamide
CID 161337897
1-benzyl-5-dodecylimidazolidine-2,4-dione
CID 57096374
1-benzyl-5-pentylimidazolidin-2-one
CID 102031647
1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione
CID 56955826
ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 135069210
(1R,2R,5S)-3-benzyl-2-tetradecyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 139091655

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one?
The IUPAC name of (3S,4R)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one (CID 100987578) is (3S,4R)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one?
The canonical SMILES for (3S,4R)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one is CCCCCC[C@@]1(Cl)C(=O)N(Cc2ccccc2)C[C@@H]1C(C)(C)Cl.
What is the InChIKey of (3S,4R)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one?
The InChIKey is UBXMMXOYWJUDPB-XLIONFOSSA-N. The full InChI is InChI=1S/C20H29Cl2NO/c1-4-5-6-10-13-20(22)17(19(2,3)21)15-23(18(20)24)14-16-11-8-7-9-12-16/h7-9,11-12,17H,4-6,10,13-15H2,1-3H3/t17-,20+/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one?
(3S,4R)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one has a molecular weight of 370.36 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one is sourced from PubChem (CID 100987578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).