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

C11H20BrNO2 — CID 11219663

IUPAC(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-propan-2-ylazetidin-2-one
SMILESCO[C@@H]1C(=O)N(C(C)C)[C@@H]1C(C)(C)CBr
InChIInChI=1S/C11H20BrNO2/c1-7(2)13-9(11(3,4)6-12)8(15-5)10(13)14/h7-9H,6H2,1-5H3/t8-,9-/m0/s1
InChIKeyAIKXLCJVOJNXGK-IUCAKERBSA-N
MW278.19 g/mol
LogP2.04
Rot. Bonds4

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

(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-propan-2-ylazetidin-2-one (PubChem CID 11219663) has the molecular formula C11H20BrNO2 and a molecular weight of 278.19 g/mol. Its IUPAC name is (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-propan-2-ylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-propan-2-ylazetidin-2-one
PubChem CID11219663
Molecular FormulaC11H20BrNO2
Molecular Weight278.19 g/mol
Exact Mass277.07
IUPAC Name(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-propan-2-ylazetidin-2-one
SMILESCO[C@@H]1C(=O)N(C(C)C)[C@@H]1C(C)(C)CBr
InChIInChI=1S/C11H20BrNO2/c1-7(2)13-9(11(3,4)6-12)8(15-5)10(13)14/h7-9H,6H2,1-5H3/t8-,9-/m0/s1
InChIKeyAIKXLCJVOJNXGK-IUCAKERBSA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 52.04
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-1-propan-2-ylazetidin-2-one?
The IUPAC name of (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-propan-2-ylazetidin-2-one (CID 11219663) is (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-propan-2-ylazetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-propan-2-ylazetidin-2-one?
The canonical SMILES for (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-propan-2-ylazetidin-2-one is CO[C@@H]1C(=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-1-propan-2-ylazetidin-2-one?
The InChIKey is AIKXLCJVOJNXGK-IUCAKERBSA-N. The full InChI is InChI=1S/C11H20BrNO2/c1-7(2)13-9(11(3,4)6-12)8(15-5)10(13)14/h7-9H,6H2,1-5H3/t8-,9-/m0/s1.
What are the key properties of (3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-propan-2-ylazetidin-2-one?
(3S,4R)-4-(1-bromo-2-methylpropan-2-yl)-3-methoxy-1-propan-2-ylazetidin-2-one has a molecular weight of 278.19 g/mol, XLogP of 2.04, 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-1-propan-2-ylazetidin-2-one is sourced from PubChem (CID 11219663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).