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

C15H20FNO3 — CID 139646471

IUPAC(3R,4S)-1-benzyl-4-(dimethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
SMILESCOC(OC)[C@@H]1[C@@H]([C@@H](C)F)C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H20FNO3/c1-10(16)12-13(15(19-2)20-3)17(14(12)18)9-11-7-5-4-6-8-11/h4-8,10,12-13,15H,9H2,1-3H3/t10-,12-,13+/m1/s1
InChIKeyZQEYTNGFOWIWSX-RTXFEEFZSA-N
MW281.33 g/mol
LogP1.99
Rot. Bonds6

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

(3R,4S)-1-benzyl-4-(dimethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one (PubChem CID 139646471) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(dimethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(dimethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
PubChem CID139646471
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name(3R,4S)-1-benzyl-4-(dimethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
SMILESCOC(OC)[C@@H]1[C@@H]([C@@H](C)F)C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H20FNO3/c1-10(16)12-13(15(19-2)20-3)17(14(12)18)9-11-7-5-4-6-8-11/h4-8,10,12-13,15H,9H2,1-3H3/t10-,12-,13+/m1/s1
InChIKeyZQEYTNGFOWIWSX-RTXFEEFZSA-N
XLogP1.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.99
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-(dimethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-4-(dimethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one (CID 139646471) is (3R,4S)-1-benzyl-4-(dimethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(dimethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-4-(dimethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one is COC(OC)[C@@H]1[C@@H]([C@@H](C)F)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R,4S)-1-benzyl-4-(dimethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one?
The InChIKey is ZQEYTNGFOWIWSX-RTXFEEFZSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-10(16)12-13(15(19-2)20-3)17(14(12)18)9-11-7-5-4-6-8-11/h4-8,10,12-13,15H,9H2,1-3H3/t10-,12-,13+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(dimethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one?
(3R,4S)-1-benzyl-4-(dimethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one has a molecular weight of 281.33 g/mol, XLogP of 1.99, 6 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-(dimethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one is sourced from PubChem (CID 139646471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).