tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate

C17H22N4O4 — CID 18796478

IUPACtert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2ncc3ccc([N+](=O)[O-])cc32)C1
InChIInChI=1S/C17H22N4O4/c1-17(2,3)25-16(22)19-7-6-12(10-19)11-20-15-8-14(21(23)24)5-4-13(15)9-18-20/h4-5,8-9,12H,6-7,10-11H2,1-3H3
InChIKeyPCFLVPPNCMCCMX-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.20
Rot. Bonds3

About tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 18796478) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID18796478
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Nametert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2ncc3ccc([N+](=O)[O-])cc32)C1
InChIInChI=1S/C17H22N4O4/c1-17(2,3)25-16(22)19-7-6-12(10-19)11-20-15-8-14(21(23)24)5-4-13(15)9-18-20/h4-5,8-9,12H,6-7,10-11H2,1-3H3
InChIKeyPCFLVPPNCMCCMX-UHFFFAOYSA-N
XLogP3.20
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.20
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 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate (CID 18796478) is tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2ncc3ccc([N+](=O)[O-])cc32)C1.
What is the InChIKey of tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is PCFLVPPNCMCCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-17(2,3)25-16(22)19-7-6-12(10-19)11-20-15-8-14(21(23)24)5-4-13(15)9-18-20/h4-5,8-9,12H,6-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 18796478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).