(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one

C11H18BrNO2 — CID 11369403

IUPAC(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](OC)[C@H]1C(C)(C)CBr
InChIInChI=1S/C11H18BrNO2/c1-5-6-13-9(11(2,3)7-12)8(15-4)10(13)14/h5,8-9H,1,6-7H2,2-4H3/t8-,9-/m0/s1
InChIKeyUDCYSWKIMZYTCT-IUCAKERBSA-N
MW276.17 g/mol
LogP1.82
Rot. Bonds5

About (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one

(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one (PubChem CID 11369403) has the molecular formula C11H18BrNO2 and a molecular weight of 276.17 g/mol. Its IUPAC name is (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one
PubChem CID11369403
Molecular FormulaC11H18BrNO2
Molecular Weight276.17 g/mol
Exact Mass275.05
IUPAC Name(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](OC)[C@H]1C(C)(C)CBr
InChIInChI=1S/C11H18BrNO2/c1-5-6-13-9(11(2,3)7-12)8(15-4)10(13)14/h5,8-9H,1,6-7H2,2-4H3/t8-,9-/m0/s1
InChIKeyUDCYSWKIMZYTCT-IUCAKERBSA-N
XLogP1.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 51.82
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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Related Compounds

(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-propan-2-ylazetidin-2-one
CID 11219663
(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-1-ethyl-3-methoxyazetidin-2-one
CID 11380041
(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-1-(1-ethenylcyclopropyl)-3-methoxyazetidin-2-one
CID 11231918
(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-(2-methylprop-2-enyl)azetidin-2-one
CID 11289261
(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-3-methyl-1-propan-2-ylazetidin-2-one
CID 11289327
(3S,4R)-1-(2-bromoethyl)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxyazetidin-2-one
CID 11348465
(3S,4R)-4-tert-butyl-3-methoxy-1-prop-2-enylazetidin-2-one
CID 24805502
(3S,4R)-4-tert-butyl-3-methoxy-1-(2-methylprop-2-enyl)azetidin-2-one
CID 24805703

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one?
The IUPAC name of (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one (CID 11369403) is (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one?
The canonical SMILES for (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one is C=CCN1C(=O)[C@@H](OC)[C@H]1C(C)(C)CBr.
What is the InChIKey of (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one?
The InChIKey is UDCYSWKIMZYTCT-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18BrNO2/c1-5-6-13-9(11(2,3)7-12)8(15-4)10(13)14/h5,8-9H,1,6-7H2,2-4H3/t8-,9-/m0/s1.
What are the key properties of (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one?
(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-prop-2-enylazetidin-2-one has a molecular weight of 276.17 g/mol, XLogP of 1.82, 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)-3-methoxy-1-prop-2-enylazetidin-2-one is sourced from PubChem (CID 11369403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).