tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate

C18H24N4O4 — CID 130230097

IUPACtert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C18H24N4O4/c1-18(2,3)26-17(23)20-8-6-13(7-9-20)11-21-12-14-10-15(22(24)25)4-5-16(14)19-21/h4-5,10,12-13H,6-9,11H2,1-3H3
InChIKeyYFWNZZSZSMPPHN-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate (PubChem CID 130230097) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate
PubChem CID130230097
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Nametert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C18H24N4O4/c1-18(2,3)26-17(23)20-8-6-13(7-9-20)11-21-12-14-10-15(22(24)25)4-5-16(14)19-21/h4-5,10,12-13H,6-9,11H2,1-3H3
InChIKeyYFWNZZSZSMPPHN-UHFFFAOYSA-N
XLogP3.59
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate (CID 130230097) is tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2cc3cc([N+](=O)[O-])ccc3n2)CC1.
What is the InChIKey of tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate?
The InChIKey is YFWNZZSZSMPPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-18(2,3)26-17(23)20-8-6-13(7-9-20)11-21-12-14-10-15(22(24)25)4-5-16(14)19-21/h4-5,10,12-13H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 130230097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).