tert-butyl N-(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl)carbamate

C9H17F2NO3 — CID 154685497

IUPACtert-butyl N-(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(C)(CO)C(F)F
InChIInChI=1S/C9H17F2NO3/c1-8(2,3)15-7(14)12-9(4,5-13)6(10)11/h6,13H,5H2,1-4H3,(H,12,14)
InChIKeyLXKRBFVWQUHXFO-UHFFFAOYSA-N
MW225.23 g/mol
LogP1.53
Rot. Bonds3

About tert-butyl N-(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl)carbamate

tert-butyl N-(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl)carbamate (PubChem CID 154685497) has the molecular formula C9H17F2NO3 and a molecular weight of 225.23 g/mol. Its IUPAC name is tert-butyl N-(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl)carbamate
PubChem CID154685497
Molecular FormulaC9H17F2NO3
Molecular Weight225.23 g/mol
Exact Mass225.12
IUPAC Nametert-butyl N-(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(C)(CO)C(F)F
InChIInChI=1S/C9H17F2NO3/c1-8(2,3)15-7(14)12-9(4,5-13)6(10)11/h6,13H,5H2,1-4H3,(H,12,14)
InChIKeyLXKRBFVWQUHXFO-UHFFFAOYSA-N
XLogP1.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl)carbamate (CID 154685497) is tert-butyl N-(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl)carbamate is CC(C)(C)OC(=O)NC(C)(CO)C(F)F.
What is the InChIKey of tert-butyl N-(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl)carbamate?
The InChIKey is LXKRBFVWQUHXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO3/c1-8(2,3)15-7(14)12-9(4,5-13)6(10)11/h6,13H,5H2,1-4H3,(H,12,14).
What are the key properties of tert-butyl N-(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl)carbamate?
tert-butyl N-(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl)carbamate has a molecular weight of 225.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 154685497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).