(3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one

C20H19NO4 — CID 10042688

IUPAC(3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](OC)[C@@H]2[C@H](O)C#Cc2ccccc2)cc1
InChIInChI=1S/C20H19NO4/c1-24-16-11-9-15(10-12-16)21-18(19(25-2)20(21)23)17(22)13-8-14-6-4-3-5-7-14/h3-7,9-12,17-19,22H,1-2H3/t17-,18+,19-/m1/s1
InChIKeyVBXFZCNORQYAOW-CEXWTWQISA-N
MW337.38 g/mol
LogP1.84
Rot. Bonds4

About (3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one

(3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one (PubChem CID 10042688) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one
PubChem CID10042688
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](OC)[C@@H]2[C@H](O)C#Cc2ccccc2)cc1
InChIInChI=1S/C20H19NO4/c1-24-16-11-9-15(10-12-16)21-18(19(25-2)20(21)23)17(22)13-8-14-6-4-3-5-7-14/h3-7,9-12,17-19,22H,1-2H3/t17-,18+,19-/m1/s1
InChIKeyVBXFZCNORQYAOW-CEXWTWQISA-N
XLogP1.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one
CID 102455605
(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,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 139089949
N-tert-butyl-2-hydroxy-2-[1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]acetamide
CID 102220426
(2S)-N-tert-butyl-2-(4-methoxyanilino)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]acetamide
CID 72701162
(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
3-methoxy-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 14738029
(3S,4S)-3-ethenyl-4-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 10758748
(3S,4S)-3-ethenyl-4-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-1-(4-methoxyphenyl)azetidin-2-one
CID 10782603
(2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile
CID 102308783
(3S,4R)-4-[bis(phenylsulfanyl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 10576809

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one (CID 10042688) is (3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one is COc1ccc(N2C(=O)[C@H](OC)[C@@H]2[C@H](O)C#Cc2ccccc2)cc1.
What is the InChIKey of (3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one?
The InChIKey is VBXFZCNORQYAOW-CEXWTWQISA-N. The full InChI is InChI=1S/C20H19NO4/c1-24-16-11-9-15(10-12-16)21-18(19(25-2)20(21)23)17(22)13-8-14-6-4-3-5-7-14/h3-7,9-12,17-19,22H,1-2H3/t17-,18+,19-/m1/s1.
What are the key properties of (3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one?
(3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one has a molecular weight of 337.38 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one is sourced from PubChem (CID 10042688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).