(3R,4S)-1-benzyl-4-(diethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one

C17H24FNO3 — CID 22840220

IUPAC(3R,4S)-1-benzyl-4-(diethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
SMILESCCOC(OCC)[C@@H]1[C@@H]([C@@H](C)F)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H24FNO3/c1-4-21-17(22-5-2)15-14(12(3)18)16(20)19(15)11-13-9-7-6-8-10-13/h6-10,12,14-15,17H,4-5,11H2,1-3H3/t12-,14-,15+/m1/s1
InChIKeyFWQVYLNOUIRZBG-YUELXQCFSA-N
MW309.38 g/mol
LogP2.77
Rot. Bonds8

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

(3R,4S)-1-benzyl-4-(diethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one (PubChem CID 22840220) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(diethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(diethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
PubChem CID22840220
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name(3R,4S)-1-benzyl-4-(diethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
SMILESCCOC(OCC)[C@@H]1[C@@H]([C@@H](C)F)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H24FNO3/c1-4-21-17(22-5-2)15-14(12(3)18)16(20)19(15)11-13-9-7-6-8-10-13/h6-10,12,14-15,17H,4-5,11H2,1-3H3/t12-,14-,15+/m1/s1
InChIKeyFWQVYLNOUIRZBG-YUELXQCFSA-N
XLogP2.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-1-benzyl-4-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 57305783
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 67833772
(3R,4S)-1-benzyl-4-(ethoxymethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 67865243
(3R,4S)-1-benzyl-4-(ethoxymethoxy)-3-[(1R)-1-fluoroethyl]-3-methylazetidin-2-one
CID 70440118
(3R,4S)-1-benzyl-4-(diethoxymethyl)-3-(2-fluoroethyl)azetidin-2-one
CID 70440525
1-Benzyl-4-(diethoxymethyl)-3-(2-fluoroethyl)azetidin-2-one
CID 70440526
methyl (3S)-3-[[benzyl-[(4-methyl-1,3-dioxetan-2-yl)methyl]amino]methyl]-4-fluorobutanoate
CID 70658591
N-(2,2-diethoxyethyl)-N-[(2,4-difluorophenyl)methyl]propanamide
CID 118589381
(3R,4S)-1-benzyl-4-(dimethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 139646471
1-Benzyl-4-fluoro-3-[1-(methoxymethoxy)ethyl]azetidin-2-one
CID 139699938
Ethyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 10879033
(3S,4R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethylazetidin-2-one
CID 15895933

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-(diethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-4-(diethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one (CID 22840220) is (3R,4S)-1-benzyl-4-(diethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(diethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-4-(diethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one is CCOC(OCC)[C@@H]1[C@@H]([C@@H](C)F)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R,4S)-1-benzyl-4-(diethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one?
The InChIKey is FWQVYLNOUIRZBG-YUELXQCFSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-4-21-17(22-5-2)15-14(12(3)18)16(20)19(15)11-13-9-7-6-8-10-13/h6-10,12,14-15,17H,4-5,11H2,1-3H3/t12-,14-,15+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(diethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one?
(3R,4S)-1-benzyl-4-(diethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one has a molecular weight of 309.38 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-(diethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one is sourced from PubChem (CID 22840220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).