(3S,4S)-1-benzyl-4-ethynyl-3-[(1R)-1-hydroxyethyl]azetidin-2-one

C14H15NO2 — CID 18610838

IUPAC(3S,4S)-1-benzyl-4-ethynyl-3-[(1R)-1-hydroxyethyl]azetidin-2-one
SMILESC#C[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H15NO2/c1-3-12-13(10(2)16)14(17)15(12)9-11-7-5-4-6-8-11/h1,4-8,10,12-13,16H,9H2,2H3/t10-,12-,13-/m1/s1
InChIKeyOHOVOXLPNKWJQC-RAIGVLPGSA-N
MW229.28 g/mol
LogP1.03
Rot. Bonds3

About (3S,4S)-1-benzyl-4-ethynyl-3-[(1R)-1-hydroxyethyl]azetidin-2-one

(3S,4S)-1-benzyl-4-ethynyl-3-[(1R)-1-hydroxyethyl]azetidin-2-one (PubChem CID 18610838) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-ethynyl-3-[(1R)-1-hydroxyethyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-ethynyl-3-[(1R)-1-hydroxyethyl]azetidin-2-one
PubChem CID18610838
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(3S,4S)-1-benzyl-4-ethynyl-3-[(1R)-1-hydroxyethyl]azetidin-2-one
SMILESC#C[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H15NO2/c1-3-12-13(10(2)16)14(17)15(12)9-11-7-5-4-6-8-11/h1,4-8,10,12-13,16H,9H2,2H3/t10-,12-,13-/m1/s1
InChIKeyOHOVOXLPNKWJQC-RAIGVLPGSA-N
XLogP1.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.03
H-Bond Donors ≤ 51
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 (3S,4S)-1-benzyl-4-ethynyl-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
The IUPAC name of (3S,4S)-1-benzyl-4-ethynyl-3-[(1R)-1-hydroxyethyl]azetidin-2-one (CID 18610838) is (3S,4S)-1-benzyl-4-ethynyl-3-[(1R)-1-hydroxyethyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-benzyl-4-ethynyl-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-1-benzyl-4-ethynyl-3-[(1R)-1-hydroxyethyl]azetidin-2-one is C#C[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S,4S)-1-benzyl-4-ethynyl-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
The InChIKey is OHOVOXLPNKWJQC-RAIGVLPGSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-12-13(10(2)16)14(17)15(12)9-11-7-5-4-6-8-11/h1,4-8,10,12-13,16H,9H2,2H3/t10-,12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-4-ethynyl-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
(3S,4S)-1-benzyl-4-ethynyl-3-[(1R)-1-hydroxyethyl]azetidin-2-one has a molecular weight of 229.28 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-4-ethynyl-3-[(1R)-1-hydroxyethyl]azetidin-2-one is sourced from PubChem (CID 18610838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).