(3S,4R)-4-ethynyl-3-phenoxy-1-prop-2-enylazetidin-2-one

C14H13NO2 — CID 10799314

IUPAC(3S,4R)-4-ethynyl-3-phenoxy-1-prop-2-enylazetidin-2-one
SMILESC#C[C@@H]1[C@H](Oc2ccccc2)C(=O)N1CC=C
InChIInChI=1S/C14H13NO2/c1-3-10-15-12(4-2)13(14(15)16)17-11-8-6-5-7-9-11/h2-3,5-9,12-13H,1,10H2/t12-,13+/m1/s1
InChIKeyAZGIXLCZCTYUSO-OLZOCXBDSA-N
MW227.26 g/mol
LogP1.46
Rot. Bonds4

About (3S,4R)-4-ethynyl-3-phenoxy-1-prop-2-enylazetidin-2-one

(3S,4R)-4-ethynyl-3-phenoxy-1-prop-2-enylazetidin-2-one (PubChem CID 10799314) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is (3S,4R)-4-ethynyl-3-phenoxy-1-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-ethynyl-3-phenoxy-1-prop-2-enylazetidin-2-one
PubChem CID10799314
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name(3S,4R)-4-ethynyl-3-phenoxy-1-prop-2-enylazetidin-2-one
SMILESC#C[C@@H]1[C@H](Oc2ccccc2)C(=O)N1CC=C
InChIInChI=1S/C14H13NO2/c1-3-10-15-12(4-2)13(14(15)16)17-11-8-6-5-7-9-11/h2-3,5-9,12-13H,1,10H2/t12-,13+/m1/s1
InChIKeyAZGIXLCZCTYUSO-OLZOCXBDSA-N
XLogP1.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-ethynyl-3-phenoxy-1-prop-2-enylazetidin-2-one?
The IUPAC name of (3S,4R)-4-ethynyl-3-phenoxy-1-prop-2-enylazetidin-2-one (CID 10799314) is (3S,4R)-4-ethynyl-3-phenoxy-1-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3S,4R)-4-ethynyl-3-phenoxy-1-prop-2-enylazetidin-2-one?
The canonical SMILES for (3S,4R)-4-ethynyl-3-phenoxy-1-prop-2-enylazetidin-2-one is C#C[C@@H]1[C@H](Oc2ccccc2)C(=O)N1CC=C.
What is the InChIKey of (3S,4R)-4-ethynyl-3-phenoxy-1-prop-2-enylazetidin-2-one?
The InChIKey is AZGIXLCZCTYUSO-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H13NO2/c1-3-10-15-12(4-2)13(14(15)16)17-11-8-6-5-7-9-11/h2-3,5-9,12-13H,1,10H2/t12-,13+/m1/s1.
What are the key properties of (3S,4R)-4-ethynyl-3-phenoxy-1-prop-2-enylazetidin-2-one?
(3S,4R)-4-ethynyl-3-phenoxy-1-prop-2-enylazetidin-2-one has a molecular weight of 227.26 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-ethynyl-3-phenoxy-1-prop-2-enylazetidin-2-one is sourced from PubChem (CID 10799314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).