tert-butyl 4-(aminomethyl)-4-(2,5-difluorophenyl)piperidine-1-carboxylate

C17H24F2N2O2 — CID 23601103

IUPACtert-butyl 4-(aminomethyl)-4-(2,5-difluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN)(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H24F2N2O2/c1-16(2,3)23-15(22)21-8-6-17(11-20,7-9-21)13-10-12(18)4-5-14(13)19/h4-5,10H,6-9,11,20H2,1-3H3
InChIKeyXCKCIHNGXHXMQK-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl 4-(aminomethyl)-4-(2,5-difluorophenyl)piperidine-1-carboxylate

tert-butyl 4-(aminomethyl)-4-(2,5-difluorophenyl)piperidine-1-carboxylate (PubChem CID 23601103) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)-4-(2,5-difluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)-4-(2,5-difluorophenyl)piperidine-1-carboxylate
PubChem CID23601103
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Nametert-butyl 4-(aminomethyl)-4-(2,5-difluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN)(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H24F2N2O2/c1-16(2,3)23-15(22)21-8-6-17(11-20,7-9-21)13-10-12(18)4-5-14(13)19/h4-5,10H,6-9,11,20H2,1-3H3
InChIKeyXCKCIHNGXHXMQK-UHFFFAOYSA-N
XLogP3.19
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)-4-(2,5-difluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(aminomethyl)-4-(2,5-difluorophenyl)piperidine-1-carboxylate (CID 23601103) is tert-butyl 4-(aminomethyl)-4-(2,5-difluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(aminomethyl)-4-(2,5-difluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(aminomethyl)-4-(2,5-difluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN)(c2cc(F)ccc2F)CC1.
What is the InChIKey of tert-butyl 4-(aminomethyl)-4-(2,5-difluorophenyl)piperidine-1-carboxylate?
The InChIKey is XCKCIHNGXHXMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-16(2,3)23-15(22)21-8-6-17(11-20,7-9-21)13-10-12(18)4-5-14(13)19/h4-5,10H,6-9,11,20H2,1-3H3.
What are the key properties of tert-butyl 4-(aminomethyl)-4-(2,5-difluorophenyl)piperidine-1-carboxylate?
tert-butyl 4-(aminomethyl)-4-(2,5-difluorophenyl)piperidine-1-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)-4-(2,5-difluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 23601103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).