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

C17H21F2NO5 — CID 134208230

IUPAC[1-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-1-hydroxy-4,4-dimethylpentan-3-yl] carbamate
SMILESC=Cc1ccc2c(c1C(O)CC(OC(N)=O)C(C)(C)C)OC(F)(F)O2
InChIInChI=1S/C17H21F2NO5/c1-5-9-6-7-11-14(25-17(18,19)24-11)13(9)10(21)8-12(16(2,3)4)23-15(20)22/h5-7,10,12,21H,1,8H2,2-4H3,(H2,20,22)
InChIKeyDRFNELAGGXQFSM-UHFFFAOYSA-N
MW357.35 g/mol
LogP3.58
Rot. Bonds5

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

[1-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-1-hydroxy-4,4-dimethylpentan-3-yl] carbamate (PubChem CID 134208230) has the molecular formula C17H21F2NO5 and a molecular weight of 357.35 g/mol. Its IUPAC name is [1-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-1-hydroxy-4,4-dimethylpentan-3-yl] carbamate.

Molecular Properties

Compound Name[1-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-1-hydroxy-4,4-dimethylpentan-3-yl] carbamate
PubChem CID134208230
Molecular FormulaC17H21F2NO5
Molecular Weight357.35 g/mol
Exact Mass357.14
IUPAC Name[1-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-1-hydroxy-4,4-dimethylpentan-3-yl] carbamate
SMILESC=Cc1ccc2c(c1C(O)CC(OC(N)=O)C(C)(C)C)OC(F)(F)O2
InChIInChI=1S/C17H21F2NO5/c1-5-9-6-7-11-14(25-17(18,19)24-11)13(9)10(21)8-12(16(2,3)4)23-15(20)22/h5-7,10,12,21H,1,8H2,2-4H3,(H2,20,22)
InChIKeyDRFNELAGGXQFSM-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-1-hydroxy-4,4-dimethylpentan-3-yl] carbamate?
The IUPAC name of [1-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-1-hydroxy-4,4-dimethylpentan-3-yl] carbamate (CID 134208230) is [1-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-1-hydroxy-4,4-dimethylpentan-3-yl] carbamate.
What is the SMILES notation for [1-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-1-hydroxy-4,4-dimethylpentan-3-yl] carbamate?
The canonical SMILES for [1-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-1-hydroxy-4,4-dimethylpentan-3-yl] carbamate is C=Cc1ccc2c(c1C(O)CC(OC(N)=O)C(C)(C)C)OC(F)(F)O2.
What is the InChIKey of [1-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-1-hydroxy-4,4-dimethylpentan-3-yl] carbamate?
The InChIKey is DRFNELAGGXQFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO5/c1-5-9-6-7-11-14(25-17(18,19)24-11)13(9)10(21)8-12(16(2,3)4)23-15(20)22/h5-7,10,12,21H,1,8H2,2-4H3,(H2,20,22).
What are the key properties of [1-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-1-hydroxy-4,4-dimethylpentan-3-yl] carbamate?
[1-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-1-hydroxy-4,4-dimethylpentan-3-yl] carbamate has a molecular weight of 357.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-1-hydroxy-4,4-dimethylpentan-3-yl] carbamate is sourced from PubChem (CID 134208230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).