methyl 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate

C13H22F2N2O4 — CID 68821336

IUPACmethyl 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate
SMILESCCCC(F)(F)CC(NC(=O)N1CCOCC1)C(=O)OC
InChIInChI=1S/C13H22F2N2O4/c1-3-4-13(14,15)9-10(11(18)20-2)16-12(19)17-5-7-21-8-6-17/h10H,3-9H2,1-2H3,(H,16,19)
InChIKeySKCOIQZUDNPLHF-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.40
Rot. Bonds6

About methyl 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate

methyl 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate (PubChem CID 68821336) has the molecular formula C13H22F2N2O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate
PubChem CID68821336
Molecular FormulaC13H22F2N2O4
Molecular Weight308.33 g/mol
Exact Mass308.15
IUPAC Namemethyl 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate
SMILESCCCC(F)(F)CC(NC(=O)N1CCOCC1)C(=O)OC
InChIInChI=1S/C13H22F2N2O4/c1-3-4-13(14,15)9-10(11(18)20-2)16-12(19)17-5-7-21-8-6-17/h10H,3-9H2,1-2H3,(H,16,19)
InChIKeySKCOIQZUDNPLHF-UHFFFAOYSA-N
XLogP1.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate?
The IUPAC name of methyl 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate (CID 68821336) is methyl 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate.
What is the SMILES notation for methyl 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate?
The canonical SMILES for methyl 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate is CCCC(F)(F)CC(NC(=O)N1CCOCC1)C(=O)OC.
What is the InChIKey of methyl 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate?
The InChIKey is SKCOIQZUDNPLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O4/c1-3-4-13(14,15)9-10(11(18)20-2)16-12(19)17-5-7-21-8-6-17/h10H,3-9H2,1-2H3,(H,16,19).
What are the key properties of methyl 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate?
methyl 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate has a molecular weight of 308.33 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate is sourced from PubChem (CID 68821336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).