tert-butyl formate;methyl 2-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)pyridine-3-carboxylate

C20H20N2O4 — CID 175262931

IUPACtert-butyl formate;methyl 2-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)pyridine-3-carboxylate
SMILESCC(C)(C)OC=O.COC(=O)c1cccnc1-c1c2c3ccccc3n1-2
InChIInChI=1S/C15H10N2O2.C5H10O2/c1-19-15(18)10-6-4-8-16-12(10)14-13-9-5-2-3-7-11(9)17(13)14;1-5(2,3)7-4-6/h2-8H,1H3;4H,1-3H3
InChIKeyBDOAPPTXVRPHRD-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl formate;methyl 2-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)pyridine-3-carboxylate

tert-butyl formate;methyl 2-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)pyridine-3-carboxylate (PubChem CID 175262931) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is tert-butyl formate;methyl 2-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl formate;methyl 2-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)pyridine-3-carboxylate
PubChem CID175262931
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Nametert-butyl formate;methyl 2-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)pyridine-3-carboxylate
SMILESCC(C)(C)OC=O.COC(=O)c1cccnc1-c1c2c3ccccc3n1-2
InChIInChI=1S/C15H10N2O2.C5H10O2/c1-19-15(18)10-6-4-8-16-12(10)14-13-9-5-2-3-7-11(9)17(13)14;1-5(2,3)7-4-6/h2-8H,1H3;4H,1-3H3
InChIKeyBDOAPPTXVRPHRD-UHFFFAOYSA-N
XLogP3.75
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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4-[(E)-3-[5-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide;tert-butyl formate
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CID 87392386
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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;methyl 2-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)pyridine-3-carboxylate?
The IUPAC name of tert-butyl formate;methyl 2-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)pyridine-3-carboxylate (CID 175262931) is tert-butyl formate;methyl 2-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl formate;methyl 2-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)pyridine-3-carboxylate?
The canonical SMILES for tert-butyl formate;methyl 2-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)pyridine-3-carboxylate is CC(C)(C)OC=O.COC(=O)c1cccnc1-c1c2c3ccccc3n1-2.
What is the InChIKey of tert-butyl formate;methyl 2-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)pyridine-3-carboxylate?
The InChIKey is BDOAPPTXVRPHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2.C5H10O2/c1-19-15(18)10-6-4-8-16-12(10)14-13-9-5-2-3-7-11(9)17(13)14;1-5(2,3)7-4-6/h2-8H,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;methyl 2-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)pyridine-3-carboxylate?
tert-butyl formate;methyl 2-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)pyridine-3-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;methyl 2-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)pyridine-3-carboxylate is sourced from PubChem (CID 175262931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).