tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate

C12H19BrN4O2 — CID 172993540

IUPACtert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2cc(Br)nn2)C1
InChIInChI=1S/C12H19BrN4O2/c1-12(2,3)19-11(18)16-6-4-5-9(7-16)17-8-10(13)14-15-17/h8-9H,4-7H2,1-3H3
InChIKeyANCNXSBRPJWAGT-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.61
Rot. Bonds1

About tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate

tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate (PubChem CID 172993540) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate
PubChem CID172993540
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Nametert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2cc(Br)nn2)C1
InChIInChI=1S/C12H19BrN4O2/c1-12(2,3)19-11(18)16-6-4-5-9(7-16)17-8-10(13)14-15-17/h8-9H,4-7H2,1-3H3
InChIKeyANCNXSBRPJWAGT-UHFFFAOYSA-N
XLogP2.61
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate
CID 103954440
tert-butyl (3R)-3-(4-tert-butylpyrazol-1-yl)piperidine-1-carboxylate
CID 170927522
tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate
CID 121208717
tert-butyl 3-(4-carbamoyl-3-methylpyrazol-1-yl)piperidine-1-carboxylate;ethane;methane
CID 144571732
tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate
CID 175058391
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate
CID 171137586
tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 170987412
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694
tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane
CID 171544267
tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 138622117
tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 138622116
tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 124556161

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate (CID 172993540) is tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2cc(Br)nn2)C1.
What is the InChIKey of tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate?
The InChIKey is ANCNXSBRPJWAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c1-12(2,3)19-11(18)16-6-4-5-9(7-16)17-8-10(13)14-15-17/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate?
tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate has a molecular weight of 331.21 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 172993540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).