(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-3-methyl-1-propan-2-ylazetidin-2-one

C12H22BrNO2 — CID 11289327

IUPAC(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-3-methyl-1-propan-2-ylazetidin-2-one
SMILESCO[C@]1(C)C(=O)N(C(C)C)[C@@H]1C(C)(C)CBr
InChIInChI=1S/C12H22BrNO2/c1-8(2)14-9(11(3,4)7-13)12(5,16-6)10(14)15/h8-9H,7H2,1-6H3/t9-,12+/m1/s1
InChIKeyXGVYENVXAYVJRM-SKDRFNHKSA-N
MW292.22 g/mol
LogP2.43
Rot. Bonds4

About (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-3-methyl-1-propan-2-ylazetidin-2-one

(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-3-methyl-1-propan-2-ylazetidin-2-one (PubChem CID 11289327) has the molecular formula C12H22BrNO2 and a molecular weight of 292.22 g/mol. Its IUPAC name is (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-3-methyl-1-propan-2-ylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-3-methyl-1-propan-2-ylazetidin-2-one
PubChem CID11289327
Molecular FormulaC12H22BrNO2
Molecular Weight292.22 g/mol
Exact Mass291.08
IUPAC Name(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-3-methyl-1-propan-2-ylazetidin-2-one
SMILESCO[C@]1(C)C(=O)N(C(C)C)[C@@H]1C(C)(C)CBr
InChIInChI=1S/C12H22BrNO2/c1-8(2)14-9(11(3,4)7-13)12(5,16-6)10(14)15/h8-9H,7H2,1-6H3/t9-,12+/m1/s1
InChIKeyXGVYENVXAYVJRM-SKDRFNHKSA-N
XLogP2.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
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,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-3-methyl-1-propan-2-ylazetidin-2-one?
The IUPAC name of (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-3-methyl-1-propan-2-ylazetidin-2-one (CID 11289327) is (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-3-methyl-1-propan-2-ylazetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-3-methyl-1-propan-2-ylazetidin-2-one?
The canonical SMILES for (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-3-methyl-1-propan-2-ylazetidin-2-one is CO[C@]1(C)C(=O)N(C(C)C)[C@@H]1C(C)(C)CBr.
What is the InChIKey of (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-3-methyl-1-propan-2-ylazetidin-2-one?
The InChIKey is XGVYENVXAYVJRM-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H22BrNO2/c1-8(2)14-9(11(3,4)7-13)12(5,16-6)10(14)15/h8-9H,7H2,1-6H3/t9-,12+/m1/s1.
What are the key properties of (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-3-methyl-1-propan-2-ylazetidin-2-one?
(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-3-methyl-1-propan-2-ylazetidin-2-one has a molecular weight of 292.22 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,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-3-methyl-1-propan-2-ylazetidin-2-one is sourced from PubChem (CID 11289327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).