tert-butyl (3R)-3-[3-(4-amino-3-carbonobromidimidoylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate

C19H25BrN6O2 — CID 139472399

IUPACtert-butyl (3R)-3-[3-(4-amino-3-carbonobromidimidoylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate
SMILES[H]/N=C(\Br)c1cc(-c2n[nH]c([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)ccc1N
InChIInChI=1S/C19H25BrN6O2/c1-19(2,3)28-18(27)26-8-4-5-12(10-26)17-23-16(24-25-17)11-6-7-14(21)13(9-11)15(20)22/h6-7,9,12,22H,4-5,8,10,21H2,1-3H3,(H,23,24,25)/b22-15-/t12-/m1/s1
InChIKeyVHOBWMAVOOIVRO-FLLWUHORSA-N
MW449.35 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl (3R)-3-[3-(4-amino-3-carbonobromidimidoylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[3-(4-amino-3-carbonobromidimidoylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate (PubChem CID 139472399) has the molecular formula C19H25BrN6O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(4-amino-3-carbonobromidimidoylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(4-amino-3-carbonobromidimidoylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate
PubChem CID139472399
Molecular FormulaC19H25BrN6O2
Molecular Weight449.35 g/mol
Exact Mass448.12
IUPAC Nametert-butyl (3R)-3-[3-(4-amino-3-carbonobromidimidoylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate
SMILES[H]/N=C(\Br)c1cc(-c2n[nH]c([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)ccc1N
InChIInChI=1S/C19H25BrN6O2/c1-19(2,3)28-18(27)26-8-4-5-12(10-26)17-23-16(24-25-17)11-6-7-14(21)13(9-11)15(20)22/h6-7,9,12,22H,4-5,8,10,21H2,1-3H3,(H,23,24,25)/b22-15-/t12-/m1/s1
InChIKeyVHOBWMAVOOIVRO-FLLWUHORSA-N
XLogP3.89
TPSA120.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(5-amino-6-methoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170118913
tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate
CID 71863088
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076
tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 57080110
tert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
CID 66629137
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl (3R)-3-(6-aminopyridazin-3-yl)pyrrolidine-1-carboxylate
CID 163947882
tert-butyl 3-(4-aminopyrimidin-2-yl)piperidine-1-carboxylate
CID 153291320
2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192169
tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 66618481
tert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 54773193

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(4-amino-3-carbonobromidimidoylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-(4-amino-3-carbonobromidimidoylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate (CID 139472399) is tert-butyl (3R)-3-[3-(4-amino-3-carbonobromidimidoylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(4-amino-3-carbonobromidimidoylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-(4-amino-3-carbonobromidimidoylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate is [H]/N=C(\Br)c1cc(-c2n[nH]c([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)ccc1N.
What is the InChIKey of tert-butyl (3R)-3-[3-(4-amino-3-carbonobromidimidoylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate?
The InChIKey is VHOBWMAVOOIVRO-FLLWUHORSA-N. The full InChI is InChI=1S/C19H25BrN6O2/c1-19(2,3)28-18(27)26-8-4-5-12(10-26)17-23-16(24-25-17)11-6-7-14(21)13(9-11)15(20)22/h6-7,9,12,22H,4-5,8,10,21H2,1-3H3,(H,23,24,25)/b22-15-/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-(4-amino-3-carbonobromidimidoylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[3-(4-amino-3-carbonobromidimidoylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate has a molecular weight of 449.35 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(4-amino-3-carbonobromidimidoylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 139472399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).