(3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-methoxyazetidin-2-one

C14H18ClNO2 — CID 102175142

IUPAC(3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-methoxyazetidin-2-one
SMILESCO[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]1C(C)(C)Cl
InChIInChI=1S/C14H18ClNO2/c1-14(2,15)12-11(18-3)13(17)16(12)9-10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12-/m0/s1
InChIKeyKIZOUSIDRLXEHK-RYUDHWBXSA-N
MW267.76 g/mol
LogP2.43
Rot. Bonds4

About (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-methoxyazetidin-2-one

(3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-methoxyazetidin-2-one (PubChem CID 102175142) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-methoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-methoxyazetidin-2-one
PubChem CID102175142
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-methoxyazetidin-2-one
SMILESCO[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]1C(C)(C)Cl
InChIInChI=1S/C14H18ClNO2/c1-14(2,15)12-11(18-3)13(17)16(12)9-10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12-/m0/s1
InChIKeyKIZOUSIDRLXEHK-RYUDHWBXSA-N
XLogP2.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-methoxyazetidin-2-one?
The IUPAC name of (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-methoxyazetidin-2-one (CID 102175142) is (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-methoxyazetidin-2-one.
What is the SMILES notation for (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-methoxyazetidin-2-one?
The canonical SMILES for (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-methoxyazetidin-2-one is CO[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]1C(C)(C)Cl.
What is the InChIKey of (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-methoxyazetidin-2-one?
The InChIKey is KIZOUSIDRLXEHK-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-14(2,15)12-11(18-3)13(17)16(12)9-10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-methoxyazetidin-2-one?
(3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-methoxyazetidin-2-one has a molecular weight of 267.76 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-4-(2-chloropropan-2-yl)-3-methoxyazetidin-2-one is sourced from PubChem (CID 102175142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).