ethyl 2,2-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C11H19F2NO4 — CID 11414473

IUPACethyl 2,2-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)C(F)(F)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C11H19F2NO4/c1-5-17-8(15)11(12,13)6-7-14-9(16)18-10(2,3)4/h5-7H2,1-4H3,(H,14,16)
InChIKeyTZQGLNXXBVXYHK-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.10
Rot. Bonds5

About ethyl 2,2-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

ethyl 2,2-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 11414473) has the molecular formula C11H19F2NO4 and a molecular weight of 267.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID11414473
Molecular FormulaC11H19F2NO4
Molecular Weight267.27 g/mol
Exact Mass267.13
IUPAC Nameethyl 2,2-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)C(F)(F)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C11H19F2NO4/c1-5-17-8(15)11(12,13)6-7-14-9(16)18-10(2,3)4/h5-7H2,1-4H3,(H,14,16)
InChIKeyTZQGLNXXBVXYHK-UHFFFAOYSA-N
XLogP2.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-((tert-butoxycarbonyl)amino)butanoate
CID 13112352
4-(((Tert-butoxy)carbonyl)amino)-3,3-difluorobutanoic acid
CID 50986491
Ethyl 3-{[(tert-butoxy)carbonyl]amino}-2,2-difluoropropanoate
CID 86222896
4-(((Tert-butoxy)carbonyl)amino)-2-fluorobutanoic acid
CID 134163128
Butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 602653
But-2-yl N-trifluoroacetyl-3-methyl-4-aminobutanoate
CID 607179
2,2,2-Trifluoroethyl 4-{[(2,2,2-trifluoroethoxy)carbonyl]amino}butanoate
CID 129844166
Ethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate
CID 164675139
Ethyl 4-((tert-butoxycarbonyl)amino)butanoate
CID 57829509
Methyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87219708
(S)-Ethyl 4-((tert-butoxycarbonyl)amino)pentanoate
CID 92001257
Butanoic acid, 4-[(trifluoroacetyl)amino]-, butyl ester
CID 534737

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of ethyl 2,2-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 11414473) is ethyl 2,2-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for ethyl 2,2-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for ethyl 2,2-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOC(=O)C(F)(F)CCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2,2-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is TZQGLNXXBVXYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO4/c1-5-17-8(15)11(12,13)6-7-14-9(16)18-10(2,3)4/h5-7H2,1-4H3,(H,14,16).
What are the key properties of ethyl 2,2-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
ethyl 2,2-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 267.27 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 11414473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).