tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate

C9H15F2NO4 — CID 174201322

IUPACtert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)COC(F)F
InChIInChI=1S/C9H15F2NO4/c1-9(2,3)16-8(14)12-6(4-13)5-15-7(10)11/h4,6-7H,5H2,1-3H3,(H,12,14)
InChIKeyKBWLNDRXNLNHHZ-UHFFFAOYSA-N
MW239.22 g/mol
LogP1.32
Rot. Bonds5

About tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate

tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate (PubChem CID 174201322) has the molecular formula C9H15F2NO4 and a molecular weight of 239.22 g/mol. Its IUPAC name is tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate
PubChem CID174201322
Molecular FormulaC9H15F2NO4
Molecular Weight239.22 g/mol
Exact Mass239.10
IUPAC Nametert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)COC(F)F
InChIInChI=1S/C9H15F2NO4/c1-9(2,3)16-8(14)12-6(4-13)5-15-7(10)11/h4,6-7H,5H2,1-3H3,(H,12,14)
InChIKeyKBWLNDRXNLNHHZ-UHFFFAOYSA-N
XLogP1.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
methyl (2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86775505
methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamic acid
CID 87845937
tert-butyl N-(1-oxohex-4-en-2-yl)carbamate
CID 71437064
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 20684799
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 22961358
3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 90040908
tert-butyl N-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamate
CID 123979140
tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate
CID 45092144
tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
CID 145043689
tert-butyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-oxopropan-2-yl]carbamate
CID 23240415
tert-butyl N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 76826502

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate (CID 174201322) is tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C=O)COC(F)F.
What is the InChIKey of tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate?
The InChIKey is KBWLNDRXNLNHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO4/c1-9(2,3)16-8(14)12-6(4-13)5-15-7(10)11/h4,6-7H,5H2,1-3H3,(H,12,14).
What are the key properties of tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate has a molecular weight of 239.22 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 174201322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).