tert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate

C15H25BrN4O2 — CID 138621940

IUPACtert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate
SMILESCn1ncc(CNC2CCCN(C(=O)OC(C)(C)C)C2)c1Br
InChIInChI=1S/C15H25BrN4O2/c1-15(2,3)22-14(21)20-7-5-6-12(10-20)17-8-11-9-18-19(4)13(11)16/h9,12,17H,5-8,10H2,1-4H3
InChIKeyJUJMPJPUJYXWJZ-UHFFFAOYSA-N
MW373.30 g/mol
LogP2.67
Rot. Bonds3

About tert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate

tert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate (PubChem CID 138621940) has the molecular formula C15H25BrN4O2 and a molecular weight of 373.30 g/mol. Its IUPAC name is tert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate
PubChem CID138621940
Molecular FormulaC15H25BrN4O2
Molecular Weight373.30 g/mol
Exact Mass372.12
IUPAC Nametert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate
SMILESCn1ncc(CNC2CCCN(C(=O)OC(C)(C)C)C2)c1Br
InChIInChI=1S/C15H25BrN4O2/c1-15(2,3)22-14(21)20-7-5-6-12(10-20)17-8-11-9-18-19(4)13(11)16/h9,12,17H,5-8,10H2,1-4H3
InChIKeyJUJMPJPUJYXWJZ-UHFFFAOYSA-N
XLogP2.67
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630851
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate
CID 71630557
tert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate
CID 103739353
tert-butyl (3R)-3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630666
tert-butyl 3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630849
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
CID 107241473
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate
CID 75434853
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate
CID 97056740
tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate
CID 169325405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate (CID 138621940) is tert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate is Cn1ncc(CNC2CCCN(C(=O)OC(C)(C)C)C2)c1Br.
What is the InChIKey of tert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate?
The InChIKey is JUJMPJPUJYXWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN4O2/c1-15(2,3)22-14(21)20-7-5-6-12(10-20)17-8-11-9-18-19(4)13(11)16/h9,12,17H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate?
tert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate has a molecular weight of 373.30 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 138621940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).