ethyl 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]piperidine-4-carboxylate

C16H27F2N3O3 — CID 60606634

IUPACethyl 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)NC2CCN(CC(F)F)CC2)CC1
InChIInChI=1S/C16H27F2N3O3/c1-2-24-15(22)12-3-9-21(10-4-12)16(23)19-13-5-7-20(8-6-13)11-14(17)18/h12-14H,2-11H2,1H3,(H,19,23)
InChIKeyNKIKWFNLFBOMNR-UHFFFAOYSA-N
MW347.41 g/mol
LogP1.70
Rot. Bonds5

About ethyl 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]piperidine-4-carboxylate

ethyl 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]piperidine-4-carboxylate (PubChem CID 60606634) has the molecular formula C16H27F2N3O3 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]piperidine-4-carboxylate
PubChem CID60606634
Molecular FormulaC16H27F2N3O3
Molecular Weight347.41 g/mol
Exact Mass347.20
IUPAC Nameethyl 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)NC2CCN(CC(F)F)CC2)CC1
InChIInChI=1S/C16H27F2N3O3/c1-2-24-15(22)12-3-9-21(10-4-12)16(23)19-13-5-7-20(8-6-13)11-14(17)18/h12-14H,2-11H2,1H3,(H,19,23)
InChIKeyNKIKWFNLFBOMNR-UHFFFAOYSA-N
XLogP1.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]piperidine-4-carboxylate 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 ethyl 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]piperidine-4-carboxylate (CID 60606634) is ethyl 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)NC2CCN(CC(F)F)CC2)CC1.
What is the InChIKey of ethyl 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]piperidine-4-carboxylate?
The InChIKey is NKIKWFNLFBOMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2N3O3/c1-2-24-15(22)12-3-9-21(10-4-12)16(23)19-13-5-7-20(8-6-13)11-14(17)18/h12-14H,2-11H2,1H3,(H,19,23).
What are the key properties of ethyl 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]piperidine-4-carboxylate?
ethyl 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]piperidine-4-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]piperidine-4-carboxylate is sourced from PubChem (CID 60606634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).