tert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate

C13H24N6O2 — CID 80547209

IUPACtert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNCc2nn[nH]n2)C1
InChIInChI=1S/C13H24N6O2/c1-13(2,3)21-12(20)19-6-4-5-10(9-19)7-14-8-11-15-17-18-16-11/h10,14H,4-9H2,1-3H3,(H,15,16,17,18)
InChIKeyNSOSAXRNSDAVBH-UHFFFAOYSA-N
MW296.38 g/mol
LogP0.94
Rot. Bonds4

About tert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate

tert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate (PubChem CID 80547209) has the molecular formula C13H24N6O2 and a molecular weight of 296.38 g/mol. Its IUPAC name is tert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate
PubChem CID80547209
Molecular FormulaC13H24N6O2
Molecular Weight296.38 g/mol
Exact Mass296.20
IUPAC Nametert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNCc2nn[nH]n2)C1
InChIInChI=1S/C13H24N6O2/c1-13(2,3)21-12(20)19-6-4-5-10(9-19)7-14-8-11-15-17-18-16-11/h10,14H,4-9H2,1-3H3,(H,15,16,17,18)
InChIKeyNSOSAXRNSDAVBH-UHFFFAOYSA-N
XLogP0.94
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[(1,2-oxazol-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 79489005
tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661
tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 107246528
tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 51710070
tert-butyl 3-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103275614
tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103851501
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103700048
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 122580563
tert-butyl 3-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103700052
tert-butyl 3-[[(2-hydroxy-3-methylbutyl)amino]methyl]piperidine-1-carboxylate
CID 111434433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate (CID 80547209) is tert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNCc2nn[nH]n2)C1.
What is the InChIKey of tert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate?
The InChIKey is NSOSAXRNSDAVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6O2/c1-13(2,3)21-12(20)19-6-4-5-10(9-19)7-14-8-11-15-17-18-16-11/h10,14H,4-9H2,1-3H3,(H,15,16,17,18).
What are the key properties of tert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 296.38 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 80547209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).