methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxypropyl)piperidine-1-carboxylate

C12H22F2N2O3 — CID 83992934

IUPACmethyl 3-(2,2-difluoroethylamino)-5-(1-hydroxypropyl)piperidine-1-carboxylate
SMILESCCC(O)C1CC(NCC(F)F)CN(C(=O)OC)C1
InChIInChI=1S/C12H22F2N2O3/c1-3-10(17)8-4-9(15-5-11(13)14)7-16(6-8)12(18)19-2/h8-11,15,17H,3-7H2,1-2H3
InChIKeyWEPGIQCWJPPDTK-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.07
Rot. Bonds5

About methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxypropyl)piperidine-1-carboxylate

methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxypropyl)piperidine-1-carboxylate (PubChem CID 83992934) has the molecular formula C12H22F2N2O3 and a molecular weight of 280.31 g/mol. Its IUPAC name is methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxypropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,2-difluoroethylamino)-5-(1-hydroxypropyl)piperidine-1-carboxylate
PubChem CID83992934
Molecular FormulaC12H22F2N2O3
Molecular Weight280.31 g/mol
Exact Mass280.16
IUPAC Namemethyl 3-(2,2-difluoroethylamino)-5-(1-hydroxypropyl)piperidine-1-carboxylate
SMILESCCC(O)C1CC(NCC(F)F)CN(C(=O)OC)C1
InChIInChI=1S/C12H22F2N2O3/c1-3-10(17)8-4-9(15-5-11(13)14)7-16(6-8)12(18)19-2/h8-11,15,17H,3-7H2,1-2H3
InChIKeyWEPGIQCWJPPDTK-UHFFFAOYSA-N
XLogP1.07
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxypropyl)piperidine-1-carboxylate?
The IUPAC name of methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxypropyl)piperidine-1-carboxylate (CID 83992934) is methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxypropyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxypropyl)piperidine-1-carboxylate?
The canonical SMILES for methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxypropyl)piperidine-1-carboxylate is CCC(O)C1CC(NCC(F)F)CN(C(=O)OC)C1.
What is the InChIKey of methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxypropyl)piperidine-1-carboxylate?
The InChIKey is WEPGIQCWJPPDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O3/c1-3-10(17)8-4-9(15-5-11(13)14)7-16(6-8)12(18)19-2/h8-11,15,17H,3-7H2,1-2H3.
What are the key properties of methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxypropyl)piperidine-1-carboxylate?
methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxypropyl)piperidine-1-carboxylate has a molecular weight of 280.31 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxypropyl)piperidine-1-carboxylate is sourced from PubChem (CID 83992934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).