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

C15H15NO2 — CID 10657736

IUPAC(3S,4R)-4-ethynyl-3-phenylmethoxy-1-prop-2-enylazetidin-2-one
SMILESC#C[C@@H]1[C@H](OCc2ccccc2)C(=O)N1CC=C
InChIInChI=1S/C15H15NO2/c1-3-10-16-13(4-2)14(15(16)17)18-11-12-8-6-5-7-9-12/h2-3,5-9,13-14H,1,10-11H2/t13-,14+/m1/s1
InChIKeyQQDJBONPUIVVOT-KGLIPLIRSA-N
MW241.29 g/mol
LogP1.60
Rot. Bonds5

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

(3S,4R)-4-ethynyl-3-phenylmethoxy-1-prop-2-enylazetidin-2-one (PubChem CID 10657736) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is (3S,4R)-4-ethynyl-3-phenylmethoxy-1-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-ethynyl-3-phenylmethoxy-1-prop-2-enylazetidin-2-one
PubChem CID10657736
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name(3S,4R)-4-ethynyl-3-phenylmethoxy-1-prop-2-enylazetidin-2-one
SMILESC#C[C@@H]1[C@H](OCc2ccccc2)C(=O)N1CC=C
InChIInChI=1S/C15H15NO2/c1-3-10-16-13(4-2)14(15(16)17)18-11-12-8-6-5-7-9-12/h2-3,5-9,13-14H,1,10-11H2/t13-,14+/m1/s1
InChIKeyQQDJBONPUIVVOT-KGLIPLIRSA-N
XLogP1.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.60
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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Related Compounds

1-[(2S)-2-(benzyloxy)propanoyl]pyrrolidine
CID 10879038
(3S,4S)-4-[(pentafluoro-lambda6-sulfanyl)methyl]-3-phenylmethoxy-1-prop-2-enylazetidin-2-one
CID 139193507
(3S,4S)-4-(2-chloropropan-2-yl)-1-cyclohexyl-3-phenylmethoxyazetidin-2-one
CID 11290618
3-Benzyloxy-2-azetidinone
CID 54153035
1-{3-[(4-Fluorophenyl)methoxy]azetidin-1-YL}butan-1-one
CID 53034649
(3R,4R)-4-(1,1-difluoroethyl)-3-phenylmethoxyazetidin-2-one
CID 57784712
(3R,4R)-3-(Benzyloxy)-4-(fluoromethyl)-2-azetidinone
CID 57784849
(3R,4R)-4-(fluoromethyl)-3-methyl-3-phenylmethoxyazetidin-2-one
CID 57784888
4-(1,1-Difluoroethyl)-3-phenylmethoxyazetidin-2-one
CID 68945030
(3S,4S)-4-(1,1-difluoroethyl)-3-phenylmethoxyazetidin-2-one
CID 68945032
1-[3-(Fluoromethyl)azetidin-1-yl]-2-phenylmethoxyethanone
CID 121189019
(2R,3R)-2-ethynyl-3-phenylmethoxy-1-prop-2-enylazetidine
CID 10561274

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-ethynyl-3-phenylmethoxy-1-prop-2-enylazetidin-2-one?
The IUPAC name of (3S,4R)-4-ethynyl-3-phenylmethoxy-1-prop-2-enylazetidin-2-one (CID 10657736) is (3S,4R)-4-ethynyl-3-phenylmethoxy-1-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3S,4R)-4-ethynyl-3-phenylmethoxy-1-prop-2-enylazetidin-2-one?
The canonical SMILES for (3S,4R)-4-ethynyl-3-phenylmethoxy-1-prop-2-enylazetidin-2-one is C#C[C@@H]1[C@H](OCc2ccccc2)C(=O)N1CC=C.
What is the InChIKey of (3S,4R)-4-ethynyl-3-phenylmethoxy-1-prop-2-enylazetidin-2-one?
The InChIKey is QQDJBONPUIVVOT-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H15NO2/c1-3-10-16-13(4-2)14(15(16)17)18-11-12-8-6-5-7-9-12/h2-3,5-9,13-14H,1,10-11H2/t13-,14+/m1/s1.
What are the key properties of (3S,4R)-4-ethynyl-3-phenylmethoxy-1-prop-2-enylazetidin-2-one?
(3S,4R)-4-ethynyl-3-phenylmethoxy-1-prop-2-enylazetidin-2-one has a molecular weight of 241.29 g/mol, XLogP of 1.60, 5 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-phenylmethoxy-1-prop-2-enylazetidin-2-one is sourced from PubChem (CID 10657736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).