tert-butyl N-(3,3-difluoro-1-hydroxypropyl)carbamate

C8H15F2NO3 — CID 57275606

IUPACtert-butyl N-(3,3-difluoro-1-hydroxypropyl)carbamate
SMILESCC(C)(C)OC(=O)NC(O)CC(F)F
InChIInChI=1S/C8H15F2NO3/c1-8(2,3)14-7(13)11-6(12)4-5(9)10/h5-6,12H,4H2,1-3H3,(H,11,13)
InChIKeyLILMZFAWEAMDMH-UHFFFAOYSA-N
MW211.21 g/mol
LogP1.48
Rot. Bonds3

About tert-butyl N-(3,3-difluoro-1-hydroxypropyl)carbamate

tert-butyl N-(3,3-difluoro-1-hydroxypropyl)carbamate (PubChem CID 57275606) has the molecular formula C8H15F2NO3 and a molecular weight of 211.21 g/mol. Its IUPAC name is tert-butyl N-(3,3-difluoro-1-hydroxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,3-difluoro-1-hydroxypropyl)carbamate
PubChem CID57275606
Molecular FormulaC8H15F2NO3
Molecular Weight211.21 g/mol
Exact Mass211.10
IUPAC Nametert-butyl N-(3,3-difluoro-1-hydroxypropyl)carbamate
SMILESCC(C)(C)OC(=O)NC(O)CC(F)F
InChIInChI=1S/C8H15F2NO3/c1-8(2,3)14-7(13)11-6(12)4-5(9)10/h5-6,12H,4H2,1-3H3,(H,11,13)
InChIKeyLILMZFAWEAMDMH-UHFFFAOYSA-N
XLogP1.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-hydroxypropyl)carbamate
CID 3838134
(S)-tert-Butyl (3-hydroxy-2-methylpropyl)carbamate
CID 10976271
tert-Butyl N-(1-hydroxy-2,2,2-trifluoroethyl)carbamate
CID 519356
tert-butyl N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamate
CID 10610231
tert-butyl N-((2R)-3-hydroxy-2-methylpropyl)carbamate
CID 10655267
tert-butyl N-(1,1-difluoro-4-hydroxybutan-2-yl)carbamate
CID 20477180
tert-butyl N-(3,3,3-trifluoro-2-hydroxypropyl)carbamate
CID 46864108
tert-butyl N-(3,3,3-trifluoropropyl)carbamate
CID 65142651
tert-butyl N-(3,3-difluoro-2-hydroxypropyl)carbamate
CID 71755389
tert-butyl N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate
CID 72214704
tert-butyl N-(2,2-difluoro-3-hydroxypropyl)carbamate
CID 89088032
tert-butyl N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)carbamate
CID 89931213

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,3-difluoro-1-hydroxypropyl)carbamate?
The IUPAC name of tert-butyl N-(3,3-difluoro-1-hydroxypropyl)carbamate (CID 57275606) is tert-butyl N-(3,3-difluoro-1-hydroxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3,3-difluoro-1-hydroxypropyl)carbamate?
The canonical SMILES for tert-butyl N-(3,3-difluoro-1-hydroxypropyl)carbamate is CC(C)(C)OC(=O)NC(O)CC(F)F.
What is the InChIKey of tert-butyl N-(3,3-difluoro-1-hydroxypropyl)carbamate?
The InChIKey is LILMZFAWEAMDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO3/c1-8(2,3)14-7(13)11-6(12)4-5(9)10/h5-6,12H,4H2,1-3H3,(H,11,13).
What are the key properties of tert-butyl N-(3,3-difluoro-1-hydroxypropyl)carbamate?
tert-butyl N-(3,3-difluoro-1-hydroxypropyl)carbamate has a molecular weight of 211.21 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,3-difluoro-1-hydroxypropyl)carbamate is sourced from PubChem (CID 57275606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).