(3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one

C17H26NO6P — CID 13456103

IUPAC(3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
SMILESCCOP(=O)(OCC)[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C17H26NO6P/c1-5-23-25(21,24-6-2)17-15(12(3)19)16(20)18(17)11-13-7-9-14(22-4)10-8-13/h7-10,12,15,17,19H,5-6,11H2,1-4H3/t12-,15+,17-/m1/s1
InChIKeyFGPWZYHMGRKCEF-ISTRZQFTSA-N
MW371.37 g/mol
LogP2.63
Rot. Bonds9

About (3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one

(3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one (PubChem CID 13456103) has the molecular formula C17H26NO6P and a molecular weight of 371.37 g/mol. Its IUPAC name is (3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
PubChem CID13456103
Molecular FormulaC17H26NO6P
Molecular Weight371.37 g/mol
Exact Mass371.15
IUPAC Name(3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
SMILESCCOP(=O)(OCC)[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C17H26NO6P/c1-5-23-25(21,24-6-2)17-15(12(3)19)16(20)18(17)11-13-7-9-14(22-4)10-8-13/h7-10,12,15,17,19H,5-6,11H2,1-4H3/t12-,15+,17-/m1/s1
InChIKeyFGPWZYHMGRKCEF-ISTRZQFTSA-N
XLogP2.63
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 13471482
3-diethoxyphosphoryl-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 87324494
(3R,6S)-3-ethyl-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 15830795
1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410
4-(1-hydroxyethyl)-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 146157496
(4R)-4-[(1R)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 90423794
(3R,6S)-3-hydroxy-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 11047909
6-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 64872498
ethyl (2S,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11748384
1-(2-diethoxyphosphorylpropyl)-4-methoxybenzene
CID 102580264
(2S)-6-hydroxy-1,4-bis[(4-methoxyphenyl)methyl]-2-propan-2-yl-2H-pyrazin-3-one
CID 101213278

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one?
The IUPAC name of (3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one (CID 13456103) is (3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one is CCOP(=O)(OCC)[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of (3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one?
The InChIKey is FGPWZYHMGRKCEF-ISTRZQFTSA-N. The full InChI is InChI=1S/C17H26NO6P/c1-5-23-25(21,24-6-2)17-15(12(3)19)16(20)18(17)11-13-7-9-14(22-4)10-8-13/h7-10,12,15,17,19H,5-6,11H2,1-4H3/t12-,15+,17-/m1/s1.
What are the key properties of (3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one?
(3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one has a molecular weight of 371.37 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one is sourced from PubChem (CID 13456103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).