ethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate

C13H23F2NO4 — CID 162686876

IUPACethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate
SMILESCCOC(=O)C(CC(F)F)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23F2NO4/c1-6-19-11(17)9(7-10(14)15)8-16(5)12(18)20-13(2,3)4/h9-10H,6-8H2,1-5H3
InChIKeyGDAKIACOFZEEGK-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.69
Rot. Bonds6

About ethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate

ethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate (PubChem CID 162686876) has the molecular formula C13H23F2NO4 and a molecular weight of 295.33 g/mol. Its IUPAC name is ethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate
PubChem CID162686876
Molecular FormulaC13H23F2NO4
Molecular Weight295.33 g/mol
Exact Mass295.16
IUPAC Nameethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate
SMILESCCOC(=O)C(CC(F)F)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23F2NO4/c1-6-19-11(17)9(7-10(14)15)8-16(5)12(18)20-13(2,3)4/h9-10H,6-8H2,1-5H3
InChIKeyGDAKIACOFZEEGK-UHFFFAOYSA-N
XLogP2.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate with MolForge

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Related Compounds

1-tert-Butyl 3-ethyl 4,4-difluoropyrrolidine-1,3-dicarboxylate
CID 57360966
1-(Tert-butyl) 3-ethyl 3-(difluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 57686009
1-tert-Butyl 3-ethyl trans-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 68646726
2-Methylbutan-2-yl 4-(2,2-difluorobutanoyloxy)piperidine-1-carboxylate
CID 70958185
1,3-Pyrrolidinedicarboxylic acid, 4-(trifluoromethyl)-, 1-(1,1-dimethylethyl) 3-ethyl ester, (3R,4R)-rel-
CID 89456899
Ditert-butyl 4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 118980917
2-Methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate
CID 123893512
Ethyl trans-1-Boc-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 131732869
Ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobutanoate
CID 155731742
1-O-tert-butyl 3-O-ethyl 4,4-difluoro-3-methylpyrrolidine-1,3-dicarboxylate
CID 156071552
Ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4-difluorobutanoate
CID 162686853
Ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate
CID 162686857

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate?
The IUPAC name of ethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate (CID 162686876) is ethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate.
What is the SMILES notation for ethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate?
The canonical SMILES for ethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate is CCOC(=O)C(CC(F)F)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate?
The InChIKey is GDAKIACOFZEEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO4/c1-6-19-11(17)9(7-10(14)15)8-16(5)12(18)20-13(2,3)4/h9-10H,6-8H2,1-5H3.
What are the key properties of ethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate?
ethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate has a molecular weight of 295.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoate is sourced from PubChem (CID 162686876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).