tert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate

C16H21F2NO6 — CID 171885578

IUPACtert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H21F2NO6/c1-15(2,3)25-14(22)19-7-6-10(20)13(21)9-4-5-11-12(8-9)24-16(17,18)23-11/h4-5,8,10,13,20-21H,6-7H2,1-3H3,(H,19,22)
InChIKeyGJHNEVQEMJPCFY-UHFFFAOYSA-N
MW361.34 g/mol
LogP2.32
Rot. Bonds5

About tert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171885578) has the molecular formula C16H21F2NO6 and a molecular weight of 361.34 g/mol. Its IUPAC name is tert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate
PubChem CID171885578
Molecular FormulaC16H21F2NO6
Molecular Weight361.34 g/mol
Exact Mass361.13
IUPAC Nametert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H21F2NO6/c1-15(2,3)25-14(22)19-7-6-10(20)13(21)9-4-5-11-12(8-9)24-16(17,18)23-11/h4-5,8,10,13,20-21H,6-7H2,1-3H3,(H,19,22)
InChIKeyGJHNEVQEMJPCFY-UHFFFAOYSA-N
XLogP2.32
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170832852
tert-butyl N-[4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884447
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
tert-butyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884743
tert-butyl N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885371
N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide
CID 170830795
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate
CID 171885390
tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885986
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid
CID 171885782
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 171885432

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate (CID 171885578) is tert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of tert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is GJHNEVQEMJPCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO6/c1-15(2,3)25-14(22)19-7-6-10(20)13(21)9-4-5-11-12(8-9)24-16(17,18)23-11/h4-5,8,10,13,20-21H,6-7H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 361.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171885578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).