tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate

C13H22N4O2 — CID 155904354

IUPACtert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-7-5-4-6-10(9-17)11-8-14-16-15-11/h8,10H,4-7,9H2,1-3H3,(H,14,15,16)/t10-/m0/s1
InChIKeyPGBAVLKWFQUTLC-JTQLQIEISA-N
MW266.34 g/mol
LogP2.31
Rot. Bonds1

About tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate

tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate (PubChem CID 155904354) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
PubChem CID155904354
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Nametert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-7-5-4-6-10(9-17)11-8-14-16-15-11/h8,10H,4-7,9H2,1-3H3,(H,14,15,16)/t10-/m0/s1
InChIKeyPGBAVLKWFQUTLC-JTQLQIEISA-N
XLogP2.31
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl pyrrolidine-1-carboxylate;2H-triazole
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tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
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tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl (3R)-3-(6-aminopyridazin-3-yl)pyrrolidine-1-carboxylate
CID 163947882
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
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CID 57440165

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate (CID 155904354) is tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H](c2cn[nH]n2)C1.
What is the InChIKey of tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate?
The InChIKey is PGBAVLKWFQUTLC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-7-5-4-6-10(9-17)11-8-14-16-15-11/h8,10H,4-7,9H2,1-3H3,(H,14,15,16)/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate?
tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate is sourced from PubChem (CID 155904354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).