(3R,4R)-3-(1-bromoethyl)-4-ethynylazetidin-2-one

C7H8BrNO — CID 54440528

IUPAC(3R,4R)-3-(1-bromoethyl)-4-ethynylazetidin-2-one
SMILESC#C[C@@H]1NC(=O)[C@@H]1C(C)Br
InChIInChI=1S/C7H8BrNO/c1-3-5-6(4(2)8)7(10)9-5/h1,4-6H,2H3,(H,9,10)/t4?,5-,6+/m0/s1
InChIKeyWNTWVZPRCOJAJO-DUAGOPDLSA-N
MW202.05 g/mol
LogP0.52
Rot. Bonds1

About (3R,4R)-3-(1-bromoethyl)-4-ethynylazetidin-2-one

(3R,4R)-3-(1-bromoethyl)-4-ethynylazetidin-2-one (PubChem CID 54440528) has the molecular formula C7H8BrNO and a molecular weight of 202.05 g/mol. Its IUPAC name is (3R,4R)-3-(1-bromoethyl)-4-ethynylazetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-(1-bromoethyl)-4-ethynylazetidin-2-one
PubChem CID54440528
Molecular FormulaC7H8BrNO
Molecular Weight202.05 g/mol
Exact Mass200.98
IUPAC Name(3R,4R)-3-(1-bromoethyl)-4-ethynylazetidin-2-one
SMILESC#C[C@@H]1NC(=O)[C@@H]1C(C)Br
InChIInChI=1S/C7H8BrNO/c1-3-5-6(4(2)8)7(10)9-5/h1,4-6H,2H3,(H,9,10)/t4?,5-,6+/m0/s1
InChIKeyWNTWVZPRCOJAJO-DUAGOPDLSA-N
XLogP0.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.05
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(1-bromoethyl)-4-ethynylazetidin-2-one?
The IUPAC name of (3R,4R)-3-(1-bromoethyl)-4-ethynylazetidin-2-one (CID 54440528) is (3R,4R)-3-(1-bromoethyl)-4-ethynylazetidin-2-one.
What is the SMILES notation for (3R,4R)-3-(1-bromoethyl)-4-ethynylazetidin-2-one?
The canonical SMILES for (3R,4R)-3-(1-bromoethyl)-4-ethynylazetidin-2-one is C#C[C@@H]1NC(=O)[C@@H]1C(C)Br.
What is the InChIKey of (3R,4R)-3-(1-bromoethyl)-4-ethynylazetidin-2-one?
The InChIKey is WNTWVZPRCOJAJO-DUAGOPDLSA-N. The full InChI is InChI=1S/C7H8BrNO/c1-3-5-6(4(2)8)7(10)9-5/h1,4-6H,2H3,(H,9,10)/t4?,5-,6+/m0/s1.
What are the key properties of (3R,4R)-3-(1-bromoethyl)-4-ethynylazetidin-2-one?
(3R,4R)-3-(1-bromoethyl)-4-ethynylazetidin-2-one has a molecular weight of 202.05 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(1-bromoethyl)-4-ethynylazetidin-2-one is sourced from PubChem (CID 54440528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).