(3S,4R)-1-benzyl-4-fluoro-3-[1-(methoxymethoxy)ethyl]azetidin-2-one

C14H18FNO3 — CID 10084329

IUPAC(3S,4R)-1-benzyl-4-fluoro-3-[1-(methoxymethoxy)ethyl]azetidin-2-one
SMILESCOCOC(C)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1F
InChIInChI=1S/C14H18FNO3/c1-10(19-9-18-2)12-13(15)16(14(12)17)8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t10?,12-,13+/m1/s1
InChIKeyNDQUUXSHWDWQSM-SOYIIFOFSA-N
MW267.30 g/mol
LogP1.95
Rot. Bonds6

About (3S,4R)-1-benzyl-4-fluoro-3-[1-(methoxymethoxy)ethyl]azetidin-2-one

(3S,4R)-1-benzyl-4-fluoro-3-[1-(methoxymethoxy)ethyl]azetidin-2-one (PubChem CID 10084329) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-fluoro-3-[1-(methoxymethoxy)ethyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-fluoro-3-[1-(methoxymethoxy)ethyl]azetidin-2-one
PubChem CID10084329
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name(3S,4R)-1-benzyl-4-fluoro-3-[1-(methoxymethoxy)ethyl]azetidin-2-one
SMILESCOCOC(C)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1F
InChIInChI=1S/C14H18FNO3/c1-10(19-9-18-2)12-13(15)16(14(12)17)8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t10?,12-,13+/m1/s1
InChIKeyNDQUUXSHWDWQSM-SOYIIFOFSA-N
XLogP1.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-3-ethyl-4-fluoroazetidin-2-one
CID 10058857
(3R,4S)-1-benzyl-4-(diethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 22840220
(3R,4S)-1-benzyl-4-(ethoxymethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 67865243
[(2S,3R)-1-benzyl-3-[(1R)-1-fluoroethyl]-4-oxoazetidin-2-yl] acetate
CID 70416266
(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
1-Benzyl-4-(difluoromethyl)-3-(1-hydroxyethyl)azetidin-2-one
CID 85692836
(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
[(2R,3S)-1-benzyl-2-methyl-4-oxoazetidin-3-yl]methyl acetate
CID 23243968
(3S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluoroazetidin-2-one
CID 11325211

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-fluoro-3-[1-(methoxymethoxy)ethyl]azetidin-2-one?
The IUPAC name of (3S,4R)-1-benzyl-4-fluoro-3-[1-(methoxymethoxy)ethyl]azetidin-2-one (CID 10084329) is (3S,4R)-1-benzyl-4-fluoro-3-[1-(methoxymethoxy)ethyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzyl-4-fluoro-3-[1-(methoxymethoxy)ethyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-1-benzyl-4-fluoro-3-[1-(methoxymethoxy)ethyl]azetidin-2-one is COCOC(C)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1F.
What is the InChIKey of (3S,4R)-1-benzyl-4-fluoro-3-[1-(methoxymethoxy)ethyl]azetidin-2-one?
The InChIKey is NDQUUXSHWDWQSM-SOYIIFOFSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-10(19-9-18-2)12-13(15)16(14(12)17)8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t10?,12-,13+/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-4-fluoro-3-[1-(methoxymethoxy)ethyl]azetidin-2-one?
(3S,4R)-1-benzyl-4-fluoro-3-[1-(methoxymethoxy)ethyl]azetidin-2-one has a molecular weight of 267.30 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-fluoro-3-[1-(methoxymethoxy)ethyl]azetidin-2-one is sourced from PubChem (CID 10084329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).