ethyl 4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

C15H27F2NO4 — CID 101468311

IUPACethyl 4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCCOC(=O)CCC(F)(F)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H27F2NO4/c1-7-21-11(19)8-9-15(16,17)12(10(2)3)18-13(20)22-14(4,5)6/h10,12H,7-9H2,1-6H3,(H,18,20)
InChIKeyGJFGZLAGDZNCQT-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.51
Rot. Bonds7

About ethyl 4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

ethyl 4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (PubChem CID 101468311) has the molecular formula C15H27F2NO4 and a molecular weight of 323.38 g/mol. Its IUPAC name is ethyl 4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
PubChem CID101468311
Molecular FormulaC15H27F2NO4
Molecular Weight323.38 g/mol
Exact Mass323.19
IUPAC Nameethyl 4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCCOC(=O)CCC(F)(F)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H27F2NO4/c1-7-21-11(19)8-9-15(16,17)12(10(2)3)18-13(20)22-14(4,5)6/h10,12H,7-9H2,1-6H3,(H,18,20)
InChIKeyGJFGZLAGDZNCQT-UHFFFAOYSA-N
XLogP3.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The IUPAC name of ethyl 4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (CID 101468311) is ethyl 4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.
What is the SMILES notation for ethyl 4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The canonical SMILES for ethyl 4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is CCOC(=O)CCC(F)(F)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl 4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The InChIKey is GJFGZLAGDZNCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2NO4/c1-7-21-11(19)8-9-15(16,17)12(10(2)3)18-13(20)22-14(4,5)6/h10,12H,7-9H2,1-6H3,(H,18,20).
What are the key properties of ethyl 4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
ethyl 4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate has a molecular weight of 323.38 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is sourced from PubChem (CID 101468311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).