methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate

C14H17NO5 — CID 14704918

IUPACmethyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]([C@@H](C)O)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C14H17NO5/c1-8(16)11-12(14(18)20-3)15(13(11)17)9-4-6-10(19-2)7-5-9/h4-8,11-12,16H,1-3H3/t8-,11+,12-/m1/s1
InChIKeyQIFFVCBUTMCPSQ-JFUSQASVSA-N
MW279.29 g/mol
LogP0.58
Rot. Bonds4

About methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate

methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate (PubChem CID 14704918) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
PubChem CID14704918
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]([C@@H](C)O)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C14H17NO5/c1-8(16)11-12(14(18)20-3)15(13(11)17)9-4-6-10(19-2)7-5-9/h4-8,11-12,16H,1-3H3/t8-,11+,12-/m1/s1
InChIKeyQIFFVCBUTMCPSQ-JFUSQASVSA-N
XLogP0.58
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11748384
(3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 14084672
methyl (2S,3R)-3-[(1R)-1-[dimethyl(phenyl)silyl]ethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14565633
methyl (2R,3R)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486394
ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
CID 11162120
methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486426
(3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 14207077
dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate
CID 15349099
methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474
(4R)-4-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 71082337
prop-2-enyl (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11732541
[(1R)-1-[(2R,3R)-2-(hydroxymethyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]ethyl] acetate
CID 10968351

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The IUPAC name of methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate (CID 14704918) is methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate is COC(=O)[C@H]1[C@H]([C@@H](C)O)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
The InChIKey is QIFFVCBUTMCPSQ-JFUSQASVSA-N. The full InChI is InChI=1S/C14H17NO5/c1-8(16)11-12(14(18)20-3)15(13(11)17)9-4-6-10(19-2)7-5-9/h4-8,11-12,16H,1-3H3/t8-,11+,12-/m1/s1.
What are the key properties of methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate?
methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate has a molecular weight of 279.29 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 14704918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).