tert-butyl 4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylate

C16H29F2N3O2 — CID 87686891

IUPACtert-butyl 4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCN(CC(F)F)CC2)CC1
InChIInChI=1S/C16H29F2N3O2/c1-16(2,3)23-15(22)21-6-4-13(5-7-21)20-10-8-19(9-11-20)12-14(17)18/h13-14H,4-12H2,1-3H3
InChIKeyAXKDIMSRDPNYDS-UHFFFAOYSA-N
MW333.42 g/mol
LogP2.27
Rot. Bonds3

About tert-butyl 4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 87686891) has the molecular formula C16H29F2N3O2 and a molecular weight of 333.42 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylate
PubChem CID87686891
Molecular FormulaC16H29F2N3O2
Molecular Weight333.42 g/mol
Exact Mass333.22
IUPAC Nametert-butyl 4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCN(CC(F)F)CC2)CC1
InChIInChI=1S/C16H29F2N3O2/c1-16(2,3)23-15(22)21-6-4-13(5-7-21)20-10-8-19(9-11-20)12-14(17)18/h13-14H,4-12H2,1-3H3
InChIKeyAXKDIMSRDPNYDS-UHFFFAOYSA-N
XLogP2.27
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylate (CID 87686891) is tert-butyl 4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCN(CC(F)F)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is AXKDIMSRDPNYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F2N3O2/c1-16(2,3)23-15(22)21-6-4-13(5-7-21)20-10-8-19(9-11-20)12-14(17)18/h13-14H,4-12H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 333.42 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 87686891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).