(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-1-(1-ethenylcyclopropyl)-3-methoxyazetidin-2-one

C13H20BrNO2 — CID 11231918

IUPAC(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-1-(1-ethenylcyclopropyl)-3-methoxyazetidin-2-one
SMILESC=CC1(N2C(=O)[C@@H](OC)[C@H]2C(C)(C)CBr)CC1
InChIInChI=1S/C13H20BrNO2/c1-5-13(6-7-13)15-10(12(2,3)8-14)9(17-4)11(15)16/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m0/s1
InChIKeyOWSQJYMUVMCXCD-UWVGGRQHSA-N
MW302.21 g/mol
LogP2.35
Rot. Bonds5

About (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-1-(1-ethenylcyclopropyl)-3-methoxyazetidin-2-one

(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-1-(1-ethenylcyclopropyl)-3-methoxyazetidin-2-one (PubChem CID 11231918) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-1-(1-ethenylcyclopropyl)-3-methoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-1-(1-ethenylcyclopropyl)-3-methoxyazetidin-2-one
PubChem CID11231918
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-1-(1-ethenylcyclopropyl)-3-methoxyazetidin-2-one
SMILESC=CC1(N2C(=O)[C@@H](OC)[C@H]2C(C)(C)CBr)CC1
InChIInChI=1S/C13H20BrNO2/c1-5-13(6-7-13)15-10(12(2,3)8-14)9(17-4)11(15)16/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m0/s1
InChIKeyOWSQJYMUVMCXCD-UWVGGRQHSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-1-(1-ethenylcyclopropyl)-3-methoxyazetidin-2-one?
The IUPAC name of (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-1-(1-ethenylcyclopropyl)-3-methoxyazetidin-2-one (CID 11231918) is (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-1-(1-ethenylcyclopropyl)-3-methoxyazetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-1-(1-ethenylcyclopropyl)-3-methoxyazetidin-2-one?
The canonical SMILES for (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-1-(1-ethenylcyclopropyl)-3-methoxyazetidin-2-one is C=CC1(N2C(=O)[C@@H](OC)[C@H]2C(C)(C)CBr)CC1.
What is the InChIKey of (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-1-(1-ethenylcyclopropyl)-3-methoxyazetidin-2-one?
The InChIKey is OWSQJYMUVMCXCD-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-5-13(6-7-13)15-10(12(2,3)8-14)9(17-4)11(15)16/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m0/s1.
What are the key properties of (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-1-(1-ethenylcyclopropyl)-3-methoxyazetidin-2-one?
(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-1-(1-ethenylcyclopropyl)-3-methoxyazetidin-2-one has a molecular weight of 302.21 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-1-(1-ethenylcyclopropyl)-3-methoxyazetidin-2-one is sourced from PubChem (CID 11231918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).