[3-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxy-4,4-dimethylpentyl] carbamate

C17H21F2NO5 — CID 134208227

IUPAC[3-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxy-4,4-dimethylpentyl] carbamate
SMILESC=Cc1ccc2c(c1C(O)(CCOC(N)=O)C(C)(C)C)OC(F)(F)O2
InChIInChI=1S/C17H21F2NO5/c1-5-10-6-7-11-13(25-17(18,19)24-11)12(10)16(22,15(2,3)4)8-9-23-14(20)21/h5-7,22H,1,8-9H2,2-4H3,(H2,20,21)
InChIKeyXTCWLHIHNZXKLF-UHFFFAOYSA-N
MW357.35 g/mol
LogP3.37
Rot. Bonds5

About [3-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxy-4,4-dimethylpentyl] carbamate

[3-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxy-4,4-dimethylpentyl] carbamate (PubChem CID 134208227) has the molecular formula C17H21F2NO5 and a molecular weight of 357.35 g/mol. Its IUPAC name is [3-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxy-4,4-dimethylpentyl] carbamate.

Molecular Properties

Compound Name[3-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxy-4,4-dimethylpentyl] carbamate
PubChem CID134208227
Molecular FormulaC17H21F2NO5
Molecular Weight357.35 g/mol
Exact Mass357.14
IUPAC Name[3-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxy-4,4-dimethylpentyl] carbamate
SMILESC=Cc1ccc2c(c1C(O)(CCOC(N)=O)C(C)(C)C)OC(F)(F)O2
InChIInChI=1S/C17H21F2NO5/c1-5-10-6-7-11-13(25-17(18,19)24-11)12(10)16(22,15(2,3)4)8-9-23-14(20)21/h5-7,22H,1,8-9H2,2-4H3,(H2,20,21)
InChIKeyXTCWLHIHNZXKLF-UHFFFAOYSA-N
XLogP3.37
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxy-4,4-dimethylpentyl] carbamate?
The IUPAC name of [3-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxy-4,4-dimethylpentyl] carbamate (CID 134208227) is [3-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxy-4,4-dimethylpentyl] carbamate.
What is the SMILES notation for [3-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxy-4,4-dimethylpentyl] carbamate?
The canonical SMILES for [3-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxy-4,4-dimethylpentyl] carbamate is C=Cc1ccc2c(c1C(O)(CCOC(N)=O)C(C)(C)C)OC(F)(F)O2.
What is the InChIKey of [3-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxy-4,4-dimethylpentyl] carbamate?
The InChIKey is XTCWLHIHNZXKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO5/c1-5-10-6-7-11-13(25-17(18,19)24-11)12(10)16(22,15(2,3)4)8-9-23-14(20)21/h5-7,22H,1,8-9H2,2-4H3,(H2,20,21).
What are the key properties of [3-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxy-4,4-dimethylpentyl] carbamate?
[3-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxy-4,4-dimethylpentyl] carbamate has a molecular weight of 357.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxy-4,4-dimethylpentyl] carbamate is sourced from PubChem (CID 134208227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).