(2,2-difluoro-1,3-benzodioxol-5-yl)methyl N-[(3S)-2-oxoazetidin-3-yl]carbamate

C12H10F2N2O5 — CID 118915550

IUPAC(2,2-difluoro-1,3-benzodioxol-5-yl)methyl N-[(3S)-2-oxoazetidin-3-yl]carbamate
SMILESO=C(N[C@H]1CNC1=O)OCc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H10F2N2O5/c13-12(14)20-8-2-1-6(3-9(8)21-12)5-19-11(18)16-7-4-15-10(7)17/h1-3,7H,4-5H2,(H,15,17)(H,16,18)/t7-/m0/s1
InChIKeyGDHSOBFUCPTBHL-ZETCQYMHSA-N
MW300.22 g/mol
LogP0.73
Rot. Bonds3

About (2,2-difluoro-1,3-benzodioxol-5-yl)methyl N-[(3S)-2-oxoazetidin-3-yl]carbamate

(2,2-difluoro-1,3-benzodioxol-5-yl)methyl N-[(3S)-2-oxoazetidin-3-yl]carbamate (PubChem CID 118915550) has the molecular formula C12H10F2N2O5 and a molecular weight of 300.22 g/mol. Its IUPAC name is (2,2-difluoro-1,3-benzodioxol-5-yl)methyl N-[(3S)-2-oxoazetidin-3-yl]carbamate.

Molecular Properties

Compound Name(2,2-difluoro-1,3-benzodioxol-5-yl)methyl N-[(3S)-2-oxoazetidin-3-yl]carbamate
PubChem CID118915550
Molecular FormulaC12H10F2N2O5
Molecular Weight300.22 g/mol
Exact Mass300.06
IUPAC Name(2,2-difluoro-1,3-benzodioxol-5-yl)methyl N-[(3S)-2-oxoazetidin-3-yl]carbamate
SMILESO=C(N[C@H]1CNC1=O)OCc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H10F2N2O5/c13-12(14)20-8-2-1-6(3-9(8)21-12)5-19-11(18)16-7-4-15-10(7)17/h1-3,7H,4-5H2,(H,15,17)(H,16,18)/t7-/m0/s1
InChIKeyGDHSOBFUCPTBHL-ZETCQYMHSA-N
XLogP0.73
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1,3-benzodioxol-5-yl)methyl N-[(3S)-2-oxoazetidin-3-yl]carbamate?
The IUPAC name of (2,2-difluoro-1,3-benzodioxol-5-yl)methyl N-[(3S)-2-oxoazetidin-3-yl]carbamate (CID 118915550) is (2,2-difluoro-1,3-benzodioxol-5-yl)methyl N-[(3S)-2-oxoazetidin-3-yl]carbamate.
What is the SMILES notation for (2,2-difluoro-1,3-benzodioxol-5-yl)methyl N-[(3S)-2-oxoazetidin-3-yl]carbamate?
The canonical SMILES for (2,2-difluoro-1,3-benzodioxol-5-yl)methyl N-[(3S)-2-oxoazetidin-3-yl]carbamate is O=C(N[C@H]1CNC1=O)OCc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (2,2-difluoro-1,3-benzodioxol-5-yl)methyl N-[(3S)-2-oxoazetidin-3-yl]carbamate?
The InChIKey is GDHSOBFUCPTBHL-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H10F2N2O5/c13-12(14)20-8-2-1-6(3-9(8)21-12)5-19-11(18)16-7-4-15-10(7)17/h1-3,7H,4-5H2,(H,15,17)(H,16,18)/t7-/m0/s1.
What are the key properties of (2,2-difluoro-1,3-benzodioxol-5-yl)methyl N-[(3S)-2-oxoazetidin-3-yl]carbamate?
(2,2-difluoro-1,3-benzodioxol-5-yl)methyl N-[(3S)-2-oxoazetidin-3-yl]carbamate has a molecular weight of 300.22 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1,3-benzodioxol-5-yl)methyl N-[(3S)-2-oxoazetidin-3-yl]carbamate is sourced from PubChem (CID 118915550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).