(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one

C14H15NO2 — CID 10059704

IUPAC(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one
SMILESCC#C[C@@H]1[C@H](C)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C14H15NO2/c1-4-5-13-10(2)14(16)15(13)11-6-8-12(17-3)9-7-11/h6-10,13H,1-3H3/t10-,13+/m0/s1
InChIKeyMWGINXOWAHRCOC-GXFFZTMASA-N
MW229.28 g/mol
LogP2.07
Rot. Bonds2

About (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one

(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one (PubChem CID 10059704) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one
PubChem CID10059704
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one
SMILESCC#C[C@@H]1[C@H](C)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C14H15NO2/c1-4-5-13-10(2)14(16)15(13)11-6-8-12(17-3)9-7-11/h6-10,13H,1-3H3/t10-,13+/m0/s1
InChIKeyMWGINXOWAHRCOC-GXFFZTMASA-N
XLogP2.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-1-(4-methoxyphenyl)-3-methyl-4-[(2S,3S)-3-methyloxiran-2-yl]azetidin-2-one
CID 44596638
(3S,4S)-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-3-methylazetidin-2-one
CID 15675140
1-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)azetidin-2-one
CID 75219177
(3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 177457722
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 100932718
(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one
CID 101112443
methyl (Z)-3-[(2R,3S)-1-(4-methoxyphenyl)-3-methyl-4-oxoazetidin-2-yl]prop-2-enoate
CID 23248228
(3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione
CID 10389432
1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid
CID 140843821
(4S)-1-(4-methoxyphenyl)-4-methyl-3-methylideneazetidin-2-one
CID 10655761
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one?
The IUPAC name of (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one (CID 10059704) is (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one.
What is the SMILES notation for (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one?
The canonical SMILES for (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one is CC#C[C@@H]1[C@H](C)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one?
The InChIKey is MWGINXOWAHRCOC-GXFFZTMASA-N. The full InChI is InChI=1S/C14H15NO2/c1-4-5-13-10(2)14(16)15(13)11-6-8-12(17-3)9-7-11/h6-10,13H,1-3H3/t10-,13+/m0/s1.
What are the key properties of (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one?
(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one has a molecular weight of 229.28 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one is sourced from PubChem (CID 10059704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).