(3S,4S)-1-tert-butyl-4-(4-chlorophenyl)-3-methylazetidin-2-one

C14H18ClNO — CID 11288191

IUPAC(3S,4S)-1-tert-butyl-4-(4-chlorophenyl)-3-methylazetidin-2-one
SMILESC[C@@H]1C(=O)N(C(C)(C)C)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO/c1-9-12(10-5-7-11(15)8-6-10)16(13(9)17)14(2,3)4/h5-9,12H,1-4H3/t9-,12-/m0/s1
InChIKeyFEKVYYSJVHSYJW-CABZTGNLSA-N
MW251.76 g/mol
LogP3.66
Rot. Bonds1

About (3S,4S)-1-tert-butyl-4-(4-chlorophenyl)-3-methylazetidin-2-one

(3S,4S)-1-tert-butyl-4-(4-chlorophenyl)-3-methylazetidin-2-one (PubChem CID 11288191) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (3S,4S)-1-tert-butyl-4-(4-chlorophenyl)-3-methylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-tert-butyl-4-(4-chlorophenyl)-3-methylazetidin-2-one
PubChem CID11288191
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(3S,4S)-1-tert-butyl-4-(4-chlorophenyl)-3-methylazetidin-2-one
SMILESC[C@@H]1C(=O)N(C(C)(C)C)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO/c1-9-12(10-5-7-11(15)8-6-10)16(13(9)17)14(2,3)4/h5-9,12H,1-4H3/t9-,12-/m0/s1
InChIKeyFEKVYYSJVHSYJW-CABZTGNLSA-N
XLogP3.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-tert-butyl-4-(4-chlorophenyl)-3-methylazetidin-2-one?
The IUPAC name of (3S,4S)-1-tert-butyl-4-(4-chlorophenyl)-3-methylazetidin-2-one (CID 11288191) is (3S,4S)-1-tert-butyl-4-(4-chlorophenyl)-3-methylazetidin-2-one.
What is the SMILES notation for (3S,4S)-1-tert-butyl-4-(4-chlorophenyl)-3-methylazetidin-2-one?
The canonical SMILES for (3S,4S)-1-tert-butyl-4-(4-chlorophenyl)-3-methylazetidin-2-one is C[C@@H]1C(=O)N(C(C)(C)C)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4S)-1-tert-butyl-4-(4-chlorophenyl)-3-methylazetidin-2-one?
The InChIKey is FEKVYYSJVHSYJW-CABZTGNLSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-9-12(10-5-7-11(15)8-6-10)16(13(9)17)14(2,3)4/h5-9,12H,1-4H3/t9-,12-/m0/s1.
What are the key properties of (3S,4S)-1-tert-butyl-4-(4-chlorophenyl)-3-methylazetidin-2-one?
(3S,4S)-1-tert-butyl-4-(4-chlorophenyl)-3-methylazetidin-2-one has a molecular weight of 251.76 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-tert-butyl-4-(4-chlorophenyl)-3-methylazetidin-2-one is sourced from PubChem (CID 11288191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).