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

C17H24FNO3 — CID 70440525

IUPAC(3R,4S)-1-benzyl-4-(diethoxymethyl)-3-(2-fluoroethyl)azetidin-2-one
SMILESCCOC(OCC)[C@@H]1[C@@H](CCF)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H24FNO3/c1-3-21-17(22-4-2)15-14(10-11-18)16(20)19(15)12-13-8-6-5-7-9-13/h5-9,14-15,17H,3-4,10-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyXTCKQIKIFYJXGG-CABCVRRESA-N
MW309.38 g/mol
LogP2.77
Rot. Bonds9

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

(3R,4S)-1-benzyl-4-(diethoxymethyl)-3-(2-fluoroethyl)azetidin-2-one (PubChem CID 70440525) 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-(2-fluoroethyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(diethoxymethyl)-3-(2-fluoroethyl)azetidin-2-one
PubChem CID70440525
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name(3R,4S)-1-benzyl-4-(diethoxymethyl)-3-(2-fluoroethyl)azetidin-2-one
SMILESCCOC(OCC)[C@@H]1[C@@H](CCF)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H24FNO3/c1-3-21-17(22-4-2)15-14(10-11-18)16(20)19(15)12-13-8-6-5-7-9-13/h5-9,14-15,17H,3-4,10-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyXTCKQIKIFYJXGG-CABCVRRESA-N
XLogP2.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
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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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-(diethoxymethyl)-3-(2-fluoroethyl)azetidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-4-(diethoxymethyl)-3-(2-fluoroethyl)azetidin-2-one (CID 70440525) is (3R,4S)-1-benzyl-4-(diethoxymethyl)-3-(2-fluoroethyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(diethoxymethyl)-3-(2-fluoroethyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-4-(diethoxymethyl)-3-(2-fluoroethyl)azetidin-2-one is CCOC(OCC)[C@@H]1[C@@H](CCF)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R,4S)-1-benzyl-4-(diethoxymethyl)-3-(2-fluoroethyl)azetidin-2-one?
The InChIKey is XTCKQIKIFYJXGG-CABCVRRESA-N. The full InChI is InChI=1S/C17H24FNO3/c1-3-21-17(22-4-2)15-14(10-11-18)16(20)19(15)12-13-8-6-5-7-9-13/h5-9,14-15,17H,3-4,10-12H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(diethoxymethyl)-3-(2-fluoroethyl)azetidin-2-one?
(3R,4S)-1-benzyl-4-(diethoxymethyl)-3-(2-fluoroethyl)azetidin-2-one has a molecular weight of 309.38 g/mol, XLogP of 2.77, 9 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-(2-fluoroethyl)azetidin-2-one is sourced from PubChem (CID 70440525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).