tert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate

C15H27N5O2 — CID 103739353

IUPACtert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate
SMILESCn1nncc1CNC1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27N5O2/c1-15(2,3)22-14(21)20-8-6-5-7-12(11-20)16-9-13-10-17-18-19(13)4/h10,12,16H,5-9,11H2,1-4H3
InChIKeyPNHNCAJBHWDAEF-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.69
Rot. Bonds3

About tert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate

tert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate (PubChem CID 103739353) has the molecular formula C15H27N5O2 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate
PubChem CID103739353
Molecular FormulaC15H27N5O2
Molecular Weight309.41 g/mol
Exact Mass309.22
IUPAC Nametert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate
SMILESCn1nncc1CNC1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27N5O2/c1-15(2,3)22-14(21)20-8-6-5-7-12(11-20)16-9-13-10-17-18-19(13)4/h10,12,16H,5-9,11H2,1-4H3
InChIKeyPNHNCAJBHWDAEF-UHFFFAOYSA-N
XLogP1.69
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate
CID 138621940
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate
CID 71630557
tert-butyl 3-[(1-propylpyrrol-2-yl)methylamino]piperidine-1-carboxylate
CID 107241480
tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630851
tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate
CID 75434853
tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107249463
tert-butyl 3-(2-ethylbutylamino)azepane-1-carboxylate
CID 107249438
tert-butyl (3R)-3-(pyrazin-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629492
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate
CID 164579167
tert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate
CID 107249434

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate (CID 103739353) is tert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate is Cn1nncc1CNC1CCCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate?
The InChIKey is PNHNCAJBHWDAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O2/c1-15(2,3)22-14(21)20-8-6-5-7-12(11-20)16-9-13-10-17-18-19(13)4/h10,12,16H,5-9,11H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate?
tert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate is sourced from PubChem (CID 103739353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).