tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate

C9H15F2NO3 — CID 84725208

IUPACtert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(C=O)C(F)F
InChIInChI=1S/C9H15F2NO3/c1-9(2,3)15-8(14)12(4)6(5-13)7(10)11/h5-7H,1-4H3
InChIKeyZLVNGCUQJXQKCM-UHFFFAOYSA-N
MW223.22 g/mol
LogP1.69
Rot. Bonds3

About tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate

tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate (PubChem CID 84725208) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate
PubChem CID84725208
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Nametert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(C=O)C(F)F
InChIInChI=1S/C9H15F2NO3/c1-9(2,3)15-8(14)12(4)6(5-13)7(10)11/h5-7H,1-4H3
InChIKeyZLVNGCUQJXQKCM-UHFFFAOYSA-N
XLogP1.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 22055359
tert-butyl N-methyl-N-[(2R)-1-oxopentan-2-yl]carbamate
CID 143576868
tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 167721148
tert-butyl N-[methoxy(methyl)amino]-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 118978759
tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate
CID 72647061
tert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate
CID 90842401
tert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate
CID 86596606
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
tert-butyl N-[2-(fluoromethyl)-3-oxopropyl]-N-methylcarbamate
CID 105473883
tert-butyl N-hydroxy-N-(1-oxopropan-2-yl)carbamate
CID 141352721
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
(2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 175398441

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate (CID 84725208) is tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(C=O)C(F)F.
What is the InChIKey of tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate?
The InChIKey is ZLVNGCUQJXQKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-9(2,3)15-8(14)12(4)6(5-13)7(10)11/h5-7H,1-4H3.
What are the key properties of tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate?
tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate has a molecular weight of 223.22 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate is sourced from PubChem (CID 84725208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).