methyl 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylate

C12H20F2N2O3 — CID 83993008

IUPACmethyl 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylate
SMILESCCC(=O)N1CC(NCC(F)F)CC(C(=O)OC)C1
InChIInChI=1S/C12H20F2N2O3/c1-3-11(17)16-6-8(12(18)19-2)4-9(7-16)15-5-10(13)14/h8-10,15H,3-7H2,1-2H3
InChIKeyYXUQJIFDQUBJPH-UHFFFAOYSA-N
MW278.30 g/mol
LogP0.64
Rot. Bonds5

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

methyl 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylate (PubChem CID 83993008) has the molecular formula C12H20F2N2O3 and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylate
PubChem CID83993008
Molecular FormulaC12H20F2N2O3
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Namemethyl 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylate
SMILESCCC(=O)N1CC(NCC(F)F)CC(C(=O)OC)C1
InChIInChI=1S/C12H20F2N2O3/c1-3-11(17)16-6-8(12(18)19-2)4-9(7-16)15-5-10(13)14/h8-10,15H,3-7H2,1-2H3
InChIKeyYXUQJIFDQUBJPH-UHFFFAOYSA-N
XLogP0.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(2-methylpropylamino)-1-propanoylpiperidine-3-carboxylate
CID 83994391
methyl 1-acetyl-5-(2,2-difluoroethylamino)piperidine-3-carboxylate
CID 83992984
5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylic acid
CID 83993007
methyl 5-(2,2-difluoroethylamino)-1-propylpiperidine-3-carboxylate
CID 83992828
methyl 1-cyclopentyl-5-(2,2-difluoroethylamino)piperidine-3-carboxylate
CID 83993140
ethyl 3-(2,2-difluoroethylamino)-5-ethylpiperidine-1-carboxylate
CID 83992937
methyl 1-(2-aminoethyl)-5-(2-methylpropylamino)piperidine-3-carboxylate
CID 83994797
methyl 1-butanoylazetidine-3-carboxylate
CID 54459315
1-[3-ethyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one
CID 83992307
methyl 3-butyl-5-(2,2-difluoroethylamino)piperidine-1-carboxylate
CID 83992924
ethyl 2-[3-(2,2-difluoroethylamino)-5-ethylpiperidin-1-yl]acetate
CID 83993332
methyl 5-(2,2-dimethylpropylamino)-1-(2-methylpropyl)piperidine-3-carboxylate
CID 83994928

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylate?
The IUPAC name of methyl 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylate (CID 83993008) is methyl 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylate.
What is the SMILES notation for methyl 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylate?
The canonical SMILES for methyl 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylate is CCC(=O)N1CC(NCC(F)F)CC(C(=O)OC)C1.
What is the InChIKey of methyl 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylate?
The InChIKey is YXUQJIFDQUBJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O3/c1-3-11(17)16-6-8(12(18)19-2)4-9(7-16)15-5-10(13)14/h8-10,15H,3-7H2,1-2H3.
What are the key properties of methyl 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylate?
methyl 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylate is sourced from PubChem (CID 83993008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).