(3R,4S)-4-ethynyl-3-(2-hydroxyethyl)azetidin-2-one

C7H9NO2 — CID 88681023

IUPAC(3R,4S)-4-ethynyl-3-(2-hydroxyethyl)azetidin-2-one
SMILESC#C[C@H]1NC(=O)[C@@H]1CCO
InChIInChI=1S/C7H9NO2/c1-2-6-5(3-4-9)7(10)8-6/h1,5-6,9H,3-4H2,(H,8,10)/t5-,6-/m1/s1
InChIKeyXIBBUVZYGHANGJ-PHDIDXHHSA-N
MW139.15 g/mol
LogP-0.88
Rot. Bonds2

About (3R,4S)-4-ethynyl-3-(2-hydroxyethyl)azetidin-2-one

(3R,4S)-4-ethynyl-3-(2-hydroxyethyl)azetidin-2-one (PubChem CID 88681023) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (3R,4S)-4-ethynyl-3-(2-hydroxyethyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-ethynyl-3-(2-hydroxyethyl)azetidin-2-one
PubChem CID88681023
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(3R,4S)-4-ethynyl-3-(2-hydroxyethyl)azetidin-2-one
SMILESC#C[C@H]1NC(=O)[C@@H]1CCO
InChIInChI=1S/C7H9NO2/c1-2-6-5(3-4-9)7(10)8-6/h1,5-6,9H,3-4H2,(H,8,10)/t5-,6-/m1/s1
InChIKeyXIBBUVZYGHANGJ-PHDIDXHHSA-N
XLogP-0.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-ethynyl-3-(2-hydroxyethyl)azetidin-2-one?
The IUPAC name of (3R,4S)-4-ethynyl-3-(2-hydroxyethyl)azetidin-2-one (CID 88681023) is (3R,4S)-4-ethynyl-3-(2-hydroxyethyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-ethynyl-3-(2-hydroxyethyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-4-ethynyl-3-(2-hydroxyethyl)azetidin-2-one is C#C[C@H]1NC(=O)[C@@H]1CCO.
What is the InChIKey of (3R,4S)-4-ethynyl-3-(2-hydroxyethyl)azetidin-2-one?
The InChIKey is XIBBUVZYGHANGJ-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H9NO2/c1-2-6-5(3-4-9)7(10)8-6/h1,5-6,9H,3-4H2,(H,8,10)/t5-,6-/m1/s1.
What are the key properties of (3R,4S)-4-ethynyl-3-(2-hydroxyethyl)azetidin-2-one?
(3R,4S)-4-ethynyl-3-(2-hydroxyethyl)azetidin-2-one has a molecular weight of 139.15 g/mol, XLogP of -0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-ethynyl-3-(2-hydroxyethyl)azetidin-2-one is sourced from PubChem (CID 88681023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).