(3R,4S)-1-benzyl-4-(ethoxymethoxy)-3-[(1R)-1-fluoroethyl]-3-methylazetidin-2-one

C16H22FNO3 — CID 70440118

IUPAC(3R,4S)-1-benzyl-4-(ethoxymethoxy)-3-[(1R)-1-fluoroethyl]-3-methylazetidin-2-one
SMILESCCOCO[C@@H]1N(Cc2ccccc2)C(=O)[C@]1(C)[C@@H](C)F
InChIInChI=1S/C16H22FNO3/c1-4-20-11-21-15-16(3,12(2)17)14(19)18(15)10-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3/t12-,15+,16+/m1/s1
InChIKeyOTGHENATVGXWTD-KCXAZCMYSA-N
MW295.35 g/mol
LogP2.73
Rot. Bonds7

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

(3R,4S)-1-benzyl-4-(ethoxymethoxy)-3-[(1R)-1-fluoroethyl]-3-methylazetidin-2-one (PubChem CID 70440118) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(ethoxymethoxy)-3-[(1R)-1-fluoroethyl]-3-methylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(ethoxymethoxy)-3-[(1R)-1-fluoroethyl]-3-methylazetidin-2-one
PubChem CID70440118
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name(3R,4S)-1-benzyl-4-(ethoxymethoxy)-3-[(1R)-1-fluoroethyl]-3-methylazetidin-2-one
SMILESCCOCO[C@@H]1N(Cc2ccccc2)C(=O)[C@]1(C)[C@@H](C)F
InChIInChI=1S/C16H22FNO3/c1-4-20-11-21-15-16(3,12(2)17)14(19)18(15)10-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3/t12-,15+,16+/m1/s1
InChIKeyOTGHENATVGXWTD-KCXAZCMYSA-N
XLogP2.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-(ethoxymethoxy)-3-[(1R)-1-fluoroethyl]-3-methylazetidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-4-(ethoxymethoxy)-3-[(1R)-1-fluoroethyl]-3-methylazetidin-2-one (CID 70440118) is (3R,4S)-1-benzyl-4-(ethoxymethoxy)-3-[(1R)-1-fluoroethyl]-3-methylazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(ethoxymethoxy)-3-[(1R)-1-fluoroethyl]-3-methylazetidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-4-(ethoxymethoxy)-3-[(1R)-1-fluoroethyl]-3-methylazetidin-2-one is CCOCO[C@@H]1N(Cc2ccccc2)C(=O)[C@]1(C)[C@@H](C)F.
What is the InChIKey of (3R,4S)-1-benzyl-4-(ethoxymethoxy)-3-[(1R)-1-fluoroethyl]-3-methylazetidin-2-one?
The InChIKey is OTGHENATVGXWTD-KCXAZCMYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-4-20-11-21-15-16(3,12(2)17)14(19)18(15)10-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3/t12-,15+,16+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(ethoxymethoxy)-3-[(1R)-1-fluoroethyl]-3-methylazetidin-2-one?
(3R,4S)-1-benzyl-4-(ethoxymethoxy)-3-[(1R)-1-fluoroethyl]-3-methylazetidin-2-one has a molecular weight of 295.35 g/mol, XLogP of 2.73, 7 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-(ethoxymethoxy)-3-[(1R)-1-fluoroethyl]-3-methylazetidin-2-one is sourced from PubChem (CID 70440118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).