methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate

C13H21F2N3O2 — CID 83993354

IUPACmethyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate
SMILESCOC(=O)CCC1CC(NCC(F)F)CN(CC#N)C1
InChIInChI=1S/C13H21F2N3O2/c1-20-13(19)3-2-10-6-11(17-7-12(14)15)9-18(8-10)5-4-16/h10-12,17H,2-3,5-9H2,1H3
InChIKeyPFEBWWCRWHJKDA-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.01
Rot. Bonds7

About methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate

methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate (PubChem CID 83993354) has the molecular formula C13H21F2N3O2 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate
PubChem CID83993354
Molecular FormulaC13H21F2N3O2
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Namemethyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate
SMILESCOC(=O)CCC1CC(NCC(F)F)CN(CC#N)C1
InChIInChI=1S/C13H21F2N3O2/c1-20-13(19)3-2-10-6-11(17-7-12(14)15)9-18(8-10)5-4-16/h10-12,17H,2-3,5-9H2,1H3
InChIKeyPFEBWWCRWHJKDA-UHFFFAOYSA-N
XLogP1.01
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate (CID 83993354) is methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate is COC(=O)CCC1CC(NCC(F)F)CN(CC#N)C1.
What is the InChIKey of methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate?
The InChIKey is PFEBWWCRWHJKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O2/c1-20-13(19)3-2-10-6-11(17-7-12(14)15)9-18(8-10)5-4-16/h10-12,17H,2-3,5-9H2,1H3.
What are the key properties of methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate?
methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate has a molecular weight of 289.33 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate is sourced from PubChem (CID 83993354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).