tert-butyl 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate

C13H22F2N2O3 — CID 172906429

IUPACtert-butyl 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)NCC(F)F)C1
InChIInChI=1S/C13H22F2N2O3/c1-13(2,3)20-12(19)17-6-4-5-9(8-17)11(18)16-7-10(14)15/h9-10H,4-8H2,1-3H3,(H,16,18)
InChIKeyMVRFKOAWPZNIHS-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.01
Rot. Bonds3

About tert-butyl 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate

tert-butyl 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate (PubChem CID 172906429) has the molecular formula C13H22F2N2O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is tert-butyl 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate
PubChem CID172906429
Molecular FormulaC13H22F2N2O3
Molecular Weight292.33 g/mol
Exact Mass292.16
IUPAC Nametert-butyl 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)NCC(F)F)C1
InChIInChI=1S/C13H22F2N2O3/c1-13(2,3)20-12(19)17-6-4-5-9(8-17)11(18)16-7-10(14)15/h9-10H,4-8H2,1-3H3,(H,16,18)
InChIKeyMVRFKOAWPZNIHS-UHFFFAOYSA-N
XLogP2.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate (CID 172906429) is tert-butyl 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)NCC(F)F)C1.
What is the InChIKey of tert-butyl 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is MVRFKOAWPZNIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O3/c1-13(2,3)20-12(19)17-6-4-5-9(8-17)11(18)16-7-10(14)15/h9-10H,4-8H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 172906429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).