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

C13H22ClNO2 — CID 11425436

IUPAC(3S,4S)-4-(2-chloropropan-2-yl)-1-cyclohexyl-3-methoxyazetidin-2-one
SMILESCO[C@@H]1C(=O)N(C2CCCCC2)[C@@H]1C(C)(C)Cl
InChIInChI=1S/C13H22ClNO2/c1-13(2,14)11-10(17-3)12(16)15(11)9-7-5-4-6-8-9/h9-11H,4-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyDKLHKBMSQZZAHW-QWRGUYRKSA-N
MW259.78 g/mol
LogP2.56
Rot. Bonds3

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

(3S,4S)-4-(2-chloropropan-2-yl)-1-cyclohexyl-3-methoxyazetidin-2-one (PubChem CID 11425436) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is (3S,4S)-4-(2-chloropropan-2-yl)-1-cyclohexyl-3-methoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(2-chloropropan-2-yl)-1-cyclohexyl-3-methoxyazetidin-2-one
PubChem CID11425436
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC Name(3S,4S)-4-(2-chloropropan-2-yl)-1-cyclohexyl-3-methoxyazetidin-2-one
SMILESCO[C@@H]1C(=O)N(C2CCCCC2)[C@@H]1C(C)(C)Cl
InChIInChI=1S/C13H22ClNO2/c1-13(2,14)11-10(17-3)12(16)15(11)9-7-5-4-6-8-9/h9-11H,4-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyDKLHKBMSQZZAHW-QWRGUYRKSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.56
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)-4-(2-chloropropan-2-yl)-1-cyclohexyl-3-methoxyazetidin-2-one?
The IUPAC name of (3S,4S)-4-(2-chloropropan-2-yl)-1-cyclohexyl-3-methoxyazetidin-2-one (CID 11425436) is (3S,4S)-4-(2-chloropropan-2-yl)-1-cyclohexyl-3-methoxyazetidin-2-one.
What is the SMILES notation for (3S,4S)-4-(2-chloropropan-2-yl)-1-cyclohexyl-3-methoxyazetidin-2-one?
The canonical SMILES for (3S,4S)-4-(2-chloropropan-2-yl)-1-cyclohexyl-3-methoxyazetidin-2-one is CO[C@@H]1C(=O)N(C2CCCCC2)[C@@H]1C(C)(C)Cl.
What is the InChIKey of (3S,4S)-4-(2-chloropropan-2-yl)-1-cyclohexyl-3-methoxyazetidin-2-one?
The InChIKey is DKLHKBMSQZZAHW-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22ClNO2/c1-13(2,14)11-10(17-3)12(16)15(11)9-7-5-4-6-8-9/h9-11H,4-8H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of (3S,4S)-4-(2-chloropropan-2-yl)-1-cyclohexyl-3-methoxyazetidin-2-one?
(3S,4S)-4-(2-chloropropan-2-yl)-1-cyclohexyl-3-methoxyazetidin-2-one has a molecular weight of 259.78 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2-chloropropan-2-yl)-1-cyclohexyl-3-methoxyazetidin-2-one is sourced from PubChem (CID 11425436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).