tert-butyl 3-piperidin-3-yl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C15H27N3O2 — CID 84812163

IUPACtert-butyl 3-piperidin-3-yl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(C1CCCNC1)C2
InChIInChI=1S/C15H27N3O2/c1-15(2,3)20-14(19)18-12-7-13(18)10-17(9-12)11-5-4-6-16-8-11/h11-13,16H,4-10H2,1-3H3
InChIKeyLGOVOILQWMKPFO-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.43
Rot. Bonds1

About tert-butyl 3-piperidin-3-yl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-piperidin-3-yl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 84812163) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl 3-piperidin-3-yl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-piperidin-3-yl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID84812163
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nametert-butyl 3-piperidin-3-yl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(C1CCCNC1)C2
InChIInChI=1S/C15H27N3O2/c1-15(2,3)20-14(19)18-12-7-13(18)10-17(9-12)11-5-4-6-16-8-11/h11-13,16H,4-10H2,1-3H3
InChIKeyLGOVOILQWMKPFO-UHFFFAOYSA-N
XLogP1.43
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-methyl-N-(piperidin-3-yl)carbamate
CID 22449166
tert-Butyl 4-(piperidin-4-yl)piperazine-1-carboxylate
CID 17750356
tert-Butyl 4-(piperazin-1-yl)piperidine-1-carboxylate--hydrogen chloride (1/1)
CID 17750357
tert-Butyl 4-(piperazin-1-yl)piperidine-1-carboxylate
CID 17750358
tert-Butyl 3-(methylamino)piperidine-1-carboxylate
CID 17750458
tert-Butyl 3-(piperazin-1-yl)azetidine-1-carboxylate
CID 19360775
tert-Butyl (3S)-3-(methylamino)piperidine-1-carboxylate
CID 25631268
tert-Butyl methyl((3R)-piperidin-3-yl)carbamate
CID 28875356
tert-butyl N-methyl-N-[(3S)-piperidin-3-yl]carbamate
CID 28875358
(R)-1-N-Boc-3-Methylaminopiperidine
CID 40425182
tert-Butyl 3-(ethylamino)piperidine-1-carboxylate
CID 44630598
Tert-butyl 4-(3-aminoazetidin-1-YL)piperidine-1-carboxylate
CID 45072277

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-piperidin-3-yl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-piperidin-3-yl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 84812163) is tert-butyl 3-piperidin-3-yl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-piperidin-3-yl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-piperidin-3-yl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(C1CCCNC1)C2.
What is the InChIKey of tert-butyl 3-piperidin-3-yl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is LGOVOILQWMKPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-15(2,3)20-14(19)18-12-7-13(18)10-17(9-12)11-5-4-6-16-8-11/h11-13,16H,4-10H2,1-3H3.
What are the key properties of tert-butyl 3-piperidin-3-yl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-piperidin-3-yl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-piperidin-3-yl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 84812163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).