ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate

C14H23F2NO4 — CID 78166383

IUPACethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
SMILESC=CCCC(NC(=O)OC(C)(C)C)C(F)(F)C(=O)OCC
InChIInChI=1S/C14H23F2NO4/c1-6-8-9-10(14(15,16)11(18)20-7-2)17-12(19)21-13(3,4)5/h6,10H,1,7-9H2,2-5H3,(H,17,19)
InChIKeyJLDVDFXBEXOTRI-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.04
Rot. Bonds7

About ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate

ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate (PubChem CID 78166383) has the molecular formula C14H23F2NO4 and a molecular weight of 307.34 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
PubChem CID78166383
Molecular FormulaC14H23F2NO4
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Nameethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
SMILESC=CCCC(NC(=O)OC(C)(C)C)C(F)(F)C(=O)OCC
InChIInChI=1S/C14H23F2NO4/c1-6-8-9-10(14(15,16)11(18)20-7-2)17-12(19)21-13(3,4)5/h6,10H,1,7-9H2,2-5H3,(H,17,19)
InChIKeyJLDVDFXBEXOTRI-UHFFFAOYSA-N
XLogP3.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate?
The IUPAC name of ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate (CID 78166383) is ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate is C=CCCC(NC(=O)OC(C)(C)C)C(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate?
The InChIKey is JLDVDFXBEXOTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO4/c1-6-8-9-10(14(15,16)11(18)20-7-2)17-12(19)21-13(3,4)5/h6,10H,1,7-9H2,2-5H3,(H,17,19).
What are the key properties of ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate?
ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate has a molecular weight of 307.34 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate is sourced from PubChem (CID 78166383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).