(3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one

C18H23NO5 — CID 100929843

IUPAC(3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
SMILESC=CC[C@]1(O)C(=O)N(c2ccc(OC)cc2)[C@H]1C1COC(C)(C)O1
InChIInChI=1S/C18H23NO5/c1-5-10-18(21)15(14-11-23-17(2,3)24-14)19(16(18)20)12-6-8-13(22-4)9-7-12/h5-9,14-15,21H,1,10-11H2,2-4H3/t14?,15-,18+/m0/s1
InChIKeyWKJHGHLZXNWWNF-JGNLYWJMSA-N
MW333.38 g/mol
LogP1.87
Rot. Bonds5

About (3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one

(3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one (PubChem CID 100929843) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
PubChem CID100929843
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
SMILESC=CC[C@]1(O)C(=O)N(c2ccc(OC)cc2)[C@H]1C1COC(C)(C)O1
InChIInChI=1S/C18H23NO5/c1-5-10-18(21)15(14-11-23-17(2,3)24-14)19(16(18)20)12-6-8-13(22-4)9-7-12/h5-9,14-15,21H,1,10-11H2,2-4H3/t14?,15-,18+/m0/s1
InChIKeyWKJHGHLZXNWWNF-JGNLYWJMSA-N
XLogP1.87
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione
CID 10402014
(1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one
CID 11370986
(3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one
CID 57408557
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-(4-methoxyphenyl)-2H-azet-4-ol
CID 10469769
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-(2,2,5,5-tetramethyl-1,2,5-azadisilolidin-1-yl)azetidin-2-one
CID 15666421
(3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one
CID 177464762
(4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 44596536
[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] 2-[4-[[4-[[1-[2-[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxycarbonylphenyl]triazol-4-yl]methoxymethyl]phenyl]methoxymethyl]triazol-1-yl]benzoate
CID 71490452
(3R,4S)-3-[dimethyl(phenyl)silyl]oxy-1-(4-methoxyphenyl)-4-phenyl-3-prop-2-enylazetidin-2-one
CID 11812305
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-(4-methoxyphenyl)-2H-furan-5-one
CID 132579704
[(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10368864
(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 11794697

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one?
The IUPAC name of (3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one (CID 100929843) is (3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one?
The canonical SMILES for (3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one is C=CC[C@]1(O)C(=O)N(c2ccc(OC)cc2)[C@H]1C1COC(C)(C)O1.
What is the InChIKey of (3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one?
The InChIKey is WKJHGHLZXNWWNF-JGNLYWJMSA-N. The full InChI is InChI=1S/C18H23NO5/c1-5-10-18(21)15(14-11-23-17(2,3)24-14)19(16(18)20)12-6-8-13(22-4)9-7-12/h5-9,14-15,21H,1,10-11H2,2-4H3/t14?,15-,18+/m0/s1.
What are the key properties of (3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one?
(3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one has a molecular weight of 333.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one is sourced from PubChem (CID 100929843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).