(3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one

C19H17NO3 — CID 15470886

IUPAC(3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
SMILESC#C[C@@H]1[C@H](OCc2ccccc2)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C19H17NO3/c1-3-17-18(23-13-14-7-5-4-6-8-14)19(21)20(17)15-9-11-16(22-2)12-10-15/h1,4-12,17-18H,13H2,2H3/t17-,18+/m1/s1
InChIKeyBDSSIQFBSCLZGD-MSOLQXFVSA-N
MW307.35 g/mol
LogP2.63
Rot. Bonds5

About (3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one

(3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one (PubChem CID 15470886) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
PubChem CID15470886
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
SMILESC#C[C@@H]1[C@H](OCc2ccccc2)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C19H17NO3/c1-3-17-18(23-13-14-7-5-4-6-8-14)19(21)20(17)15-9-11-16(22-2)12-10-15/h1,4-12,17-18H,13H2,2H3/t17-,18+/m1/s1
InChIKeyBDSSIQFBSCLZGD-MSOLQXFVSA-N
XLogP2.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 10403184
(3R,4R)-4-(iodomethyl)-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 11452971
methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474
(3R,4S)-4-(diethylaminomethyl)-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 101388589
(3R,4S)-1-(4-methoxyphenyl)-3-phenylmethoxy-4-(1,3-thiazol-4-yl)azetidin-2-one
CID 10361544
(3R,4S)-1-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10462050
(3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 11048031
(3R,4S)-4-[(R)-hydroxy-(4-methylphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 10363803
(3S,4S)-1-(4-methoxyphenyl)-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]-3-phenylmethoxyazetidin-2-one
CID 10907071
(3R,4S)-3-benzyl-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 54114179
methyl (E)-4-[(2R,3S)-2-ethynyl-4-oxo-3-phenylmethoxyazetidin-1-yl]but-2-enoate
CID 10804085
(3R,4S)-4-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 10379085

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one (CID 15470886) is (3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one is C#C[C@@H]1[C@H](OCc2ccccc2)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of (3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one?
The InChIKey is BDSSIQFBSCLZGD-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H17NO3/c1-3-17-18(23-13-14-7-5-4-6-8-14)19(21)20(17)15-9-11-16(22-2)12-10-15/h1,4-12,17-18H,13H2,2H3/t17-,18+/m1/s1.
What are the key properties of (3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one?
(3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one has a molecular weight of 307.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 15470886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).