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

C16H22FNO3 — CID 67865243

IUPAC(3R,4S)-1-benzyl-4-(ethoxymethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
SMILESCCOCOC[C@@H]1[C@@H]([C@@H](C)F)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H22FNO3/c1-3-20-11-21-10-14-15(12(2)17)16(19)18(14)9-13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3/t12-,14-,15-/m1/s1
InChIKeyASZGZGOLPRSEGQ-BPLDGKMQSA-N
MW295.35 g/mol
LogP2.38
Rot. Bonds8

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

(3R,4S)-1-benzyl-4-(ethoxymethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one (PubChem CID 67865243) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(ethoxymethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(ethoxymethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
PubChem CID67865243
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name(3R,4S)-1-benzyl-4-(ethoxymethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
SMILESCCOCOC[C@@H]1[C@@H]([C@@H](C)F)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H22FNO3/c1-3-20-11-21-10-14-15(12(2)17)16(19)18(14)9-13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3/t12-,14-,15-/m1/s1
InChIKeyASZGZGOLPRSEGQ-BPLDGKMQSA-N
XLogP2.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.38
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-(ethoxymethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-4-(ethoxymethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one (CID 67865243) is (3R,4S)-1-benzyl-4-(ethoxymethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(ethoxymethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-4-(ethoxymethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one is CCOCOC[C@@H]1[C@@H]([C@@H](C)F)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R,4S)-1-benzyl-4-(ethoxymethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one?
The InChIKey is ASZGZGOLPRSEGQ-BPLDGKMQSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-3-20-11-21-10-14-15(12(2)17)16(19)18(14)9-13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3/t12-,14-,15-/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(ethoxymethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one?
(3R,4S)-1-benzyl-4-(ethoxymethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one has a molecular weight of 295.35 g/mol, XLogP of 2.38, 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-(ethoxymethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one is sourced from PubChem (CID 67865243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).