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

C15H17F2NO3 — CID 14166312

IUPAC(4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoroazetidin-2-one
SMILESCC1(C)OC[C@H]([C@H]2N(Cc3ccccc3)C(=O)C2(F)F)O1
InChIInChI=1S/C15H17F2NO3/c1-14(2)20-9-11(21-14)12-15(16,17)13(19)18(12)8-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyHTFPOWAQGWZSRK-VXGBXAGGSA-N
MW297.30 g/mol
LogP2.18
Rot. Bonds3

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

(4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoroazetidin-2-one (PubChem CID 14166312) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is (4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoroazetidin-2-one.

Molecular Properties

Compound Name(4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoroazetidin-2-one
PubChem CID14166312
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name(4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoroazetidin-2-one
SMILESCC1(C)OC[C@H]([C@H]2N(Cc3ccccc3)C(=O)C2(F)F)O1
InChIInChI=1S/C15H17F2NO3/c1-14(2)20-9-11(21-14)12-15(16,17)13(19)18(12)8-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyHTFPOWAQGWZSRK-VXGBXAGGSA-N
XLogP2.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoroazetidin-2-one?
The IUPAC name of (4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoroazetidin-2-one (CID 14166312) is (4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoroazetidin-2-one.
What is the SMILES notation for (4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoroazetidin-2-one?
The canonical SMILES for (4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoroazetidin-2-one is CC1(C)OC[C@H]([C@H]2N(Cc3ccccc3)C(=O)C2(F)F)O1.
What is the InChIKey of (4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoroazetidin-2-one?
The InChIKey is HTFPOWAQGWZSRK-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-14(2)20-9-11(21-14)12-15(16,17)13(19)18(12)8-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoroazetidin-2-one?
(4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoroazetidin-2-one has a molecular weight of 297.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoroazetidin-2-one is sourced from PubChem (CID 14166312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).