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

C15H18FNO3 — CID 57305783

IUPAC(3R,4S)-1-benzyl-4-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
SMILESC[C@@H](F)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1C1OCCO1
InChIInChI=1S/C15H18FNO3/c1-10(16)12-13(15-19-7-8-20-15)17(14(12)18)9-11-5-3-2-4-6-11/h2-6,10,12-13,15H,7-9H2,1H3/t10-,12-,13+/m1/s1
InChIKeyBUQIABYBTJAECM-RTXFEEFZSA-N
MW279.31 g/mol
LogP1.74
Rot. Bonds4

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

(3R,4S)-1-benzyl-4-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one (PubChem CID 57305783) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
PubChem CID57305783
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(3R,4S)-1-benzyl-4-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
SMILESC[C@@H](F)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1C1OCCO1
InChIInChI=1S/C15H18FNO3/c1-10(16)12-13(15-19-7-8-20-15)17(14(12)18)9-11-5-3-2-4-6-11/h2-6,10,12-13,15H,7-9H2,1H3/t10-,12-,13+/m1/s1
InChIKeyBUQIABYBTJAECM-RTXFEEFZSA-N
XLogP1.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-1-benzyl-4-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one with MolForge

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Related Compounds

N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide
CID 134881147
(3R,4S)-1-benzyl-4-(diethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 22840220
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 67833772
(3R,4S)-1-benzyl-4-(ethoxymethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 67865243
(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
(3R,4S)-1-benzyl-4-(dimethoxymethyl)-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 139646471
(4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidine-2,3-dione
CID 11357834
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
CID 102241721
[(2R,3S)-1-benzyl-3-methyl-4-oxoazetidin-2-yl]methyl acetate
CID 135070733
N-benzyl-N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide
CID 11711563
(4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoroazetidin-2-one
CID 14166312

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-4-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one (CID 57305783) is (3R,4S)-1-benzyl-4-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-4-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one is C[C@@H](F)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1C1OCCO1.
What is the InChIKey of (3R,4S)-1-benzyl-4-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one?
The InChIKey is BUQIABYBTJAECM-RTXFEEFZSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-10(16)12-13(15-19-7-8-20-15)17(14(12)18)9-11-5-3-2-4-6-11/h2-6,10,12-13,15H,7-9H2,1H3/t10-,12-,13+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one?
(3R,4S)-1-benzyl-4-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one has a molecular weight of 279.31 g/mol, XLogP of 1.74, 4 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-(1,3-dioxolan-2-yl)-3-[(1R)-1-fluoroethyl]azetidin-2-one is sourced from PubChem (CID 57305783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).