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

C17H25NO5 — CID 14207077

IUPAC(3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
SMILESCCOC(OCC)[C@H]1[C@H]([C@H](C)O)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C17H25NO5/c1-5-22-17(23-6-2)15-14(11(3)19)16(20)18(15)12-7-9-13(21-4)10-8-12/h7-11,14-15,17,19H,5-6H2,1-4H3/t11-,14-,15+/m0/s1
InChIKeyCSLQNBLBPJOTLU-TUKIKUTGSA-N
MW323.39 g/mol
LogP1.81
Rot. Bonds8

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

(3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one (PubChem CID 14207077) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
PubChem CID14207077
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name(3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
SMILESCCOC(OCC)[C@H]1[C@H]([C@H](C)O)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C17H25NO5/c1-5-22-17(23-6-2)15-14(11(3)19)16(20)18(15)12-7-9-13(21-4)10-8-12/h7-11,14-15,17,19H,5-6H2,1-4H3/t11-,14-,15+/m0/s1
InChIKeyCSLQNBLBPJOTLU-TUKIKUTGSA-N
XLogP1.81
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11748384
methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14704918
ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
CID 11162120
(3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 14084672
[(1R)-1-[(2R,3R)-2-(hydroxymethyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]ethyl] acetate
CID 10968351
(3R,4S)-1-(4-methoxyphenyl)-4-pentan-3-yl-3-tri(propan-2-yl)silyloxyazetidin-2-one
CID 139915959
(4R)-4-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 71082337
1-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]but-3-enyl methanesulfonate
CID 54062989
1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide
CID 10891123
(3R,4R)-1-(4-methoxyphenyl)-4-phenyl-3-propan-2-ylazetidin-2-one
CID 13219690
methyl (2R,3R)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486394
(3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 13456103

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one (CID 14207077) is (3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one is CCOC(OCC)[C@H]1[C@H]([C@H](C)O)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of (3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one?
The InChIKey is CSLQNBLBPJOTLU-TUKIKUTGSA-N. The full InChI is InChI=1S/C17H25NO5/c1-5-22-17(23-6-2)15-14(11(3)19)16(20)18(15)12-7-9-13(21-4)10-8-12/h7-11,14-15,17,19H,5-6H2,1-4H3/t11-,14-,15+/m0/s1.
What are the key properties of (3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one?
(3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one has a molecular weight of 323.39 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one is sourced from PubChem (CID 14207077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).