tert-butyl N-[2,2-difluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-yl]carbamate

C13H15F2NO5 — CID 167716463

IUPACtert-butyl N-[2,2-difluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CO)c2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H15F2NO5/c1-12(2,3)21-11(18)16-8-4-7(6-17)10-9(5-8)19-13(14,15)20-10/h4-5,17H,6H2,1-3H3,(H,16,18)
InChIKeyCRUFOVWDQOARHA-UHFFFAOYSA-N
MW303.26 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl N-[2,2-difluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-yl]carbamate

tert-butyl N-[2,2-difluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-yl]carbamate (PubChem CID 167716463) has the molecular formula C13H15F2NO5 and a molecular weight of 303.26 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-yl]carbamate
PubChem CID167716463
Molecular FormulaC13H15F2NO5
Molecular Weight303.26 g/mol
Exact Mass303.09
IUPAC Nametert-butyl N-[2,2-difluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CO)c2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H15F2NO5/c1-12(2,3)21-11(18)16-8-4-7(6-17)10-9(5-8)19-13(14,15)20-10/h4-5,17H,6H2,1-3H3,(H,16,18)
InChIKeyCRUFOVWDQOARHA-UHFFFAOYSA-N
XLogP2.85
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]phenyl]hex-4-ynoate
CID 169306890
methyl 2-[5-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 169306879
tert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate
CID 160980163
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
tert-butyl N-(5-methylfuran-3-yl)carbamate
CID 130056498
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate
CID 117236612
tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
CID 117236522
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170832852
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-yl]carbamate (CID 167716463) is tert-butyl N-[2,2-difluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(CO)c2c(c1)OC(F)(F)O2.
What is the InChIKey of tert-butyl N-[2,2-difluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-yl]carbamate?
The InChIKey is CRUFOVWDQOARHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO5/c1-12(2,3)21-11(18)16-8-4-7(6-17)10-9(5-8)19-13(14,15)20-10/h4-5,17H,6H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[2,2-difluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-yl]carbamate?
tert-butyl N-[2,2-difluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-yl]carbamate has a molecular weight of 303.26 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-difluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-yl]carbamate is sourced from PubChem (CID 167716463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).