tert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C16H29N3O2 — CID 84815567

IUPACtert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(CC1CCCCN1)C2
InChIInChI=1S/C16H29N3O2/c1-16(2,3)21-15(20)19-13-8-14(19)11-18(10-13)9-12-6-4-5-7-17-12/h12-14,17H,4-11H2,1-3H3
InChIKeyXXFQZBIGCDFQAU-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.82
Rot. Bonds2

About tert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 84815567) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is tert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID84815567
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Nametert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(CC1CCCCN1)C2
InChIInChI=1S/C16H29N3O2/c1-16(2,3)21-15(20)19-13-8-14(19)11-18(10-13)9-12-6-4-5-7-17-12/h12-14,17H,4-11H2,1-3H3
InChIKeyXXFQZBIGCDFQAU-UHFFFAOYSA-N
XLogP1.82
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Related Compounds

tert-Butyl 4-(piperidin-4-yl)piperazine-1-carboxylate
CID 17750356
tert-Butyl 4-(piperazin-1-yl)piperidine-1-carboxylate
CID 17750358
Tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
CID 50986414
Tert-butyl 4-(piperidin-3-yl)piperazine-1-carboxylate
CID 54593612
Tert-butyl 2,5-diazabicyclo(2.2.2)octane-2-carboxylate
CID 56973608
Tert-butyl 3,6-diazabicyclo(3.1.1)heptane-6-carboxylate hydrochloride
CID 71721058
tert-Butyl 3,6-diazabicyclo(3.1.1)heptane-6-carboxylate
CID 66676870
(2,2'-Bipiperidine)-1-carboxylic acid, 1,1-dimethylethyl ester
CID 82379480
Tert-butyl 4-[(1-methylazetidin-3-yl)amino]piperidine-1-carboxylate
CID 178188307
Tert-butyl 3,3-difluoro-4-(3-piperazin-1-ylazetidin-1-yl)piperidine-1-carboxylate
CID 176107028
Tert-butyl 4-[1-(3,3-difluoropiperidin-4-yl)azetidin-3-yl]piperazine-1-carboxylate
CID 176107258
tert-butyl (9aS)-spiro[1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3,3'-azetidine]-1'-carboxylate
CID 134851093

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 84815567) is tert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(CC1CCCCN1)C2.
What is the InChIKey of tert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is XXFQZBIGCDFQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-16(2,3)21-15(20)19-13-8-14(19)11-18(10-13)9-12-6-4-5-7-17-12/h12-14,17H,4-11H2,1-3H3.
What are the key properties of tert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 295.43 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 84815567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).