tert-butyl 4-amino-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2(7),3,5-triene-10-carboxylate

C16H20N2O2 — CID 143492527

IUPACtert-butyl 4-amino-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2(7),3,5-triene-10-carboxylate
SMILESCC(C)(C)OC(=O)C12CC3c4ccc(N)cc4C(C1)N32
InChIInChI=1S/C16H20N2O2/c1-15(2,3)20-14(19)16-7-12-10-5-4-9(17)6-11(10)13(8-16)18(12)16/h4-6,12-13H,7-8,17H2,1-3H3
InChIKeyZEIJRRCKVYNFIS-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.55
Rot. Bonds1

About tert-butyl 4-amino-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2(7),3,5-triene-10-carboxylate

tert-butyl 4-amino-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2(7),3,5-triene-10-carboxylate (PubChem CID 143492527) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is tert-butyl 4-amino-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2(7),3,5-triene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2(7),3,5-triene-10-carboxylate
PubChem CID143492527
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nametert-butyl 4-amino-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2(7),3,5-triene-10-carboxylate
SMILESCC(C)(C)OC(=O)C12CC3c4ccc(N)cc4C(C1)N32
InChIInChI=1S/C16H20N2O2/c1-15(2,3)20-14(19)16-7-12-10-5-4-9(17)6-11(10)13(8-16)18(12)16/h4-6,12-13H,7-8,17H2,1-3H3
InChIKeyZEIJRRCKVYNFIS-UHFFFAOYSA-N
XLogP2.55
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-amino-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2(7),3,5-triene-10-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2(7),3,5-triene-10-carboxylate?
The IUPAC name of tert-butyl 4-amino-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2(7),3,5-triene-10-carboxylate (CID 143492527) is tert-butyl 4-amino-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2(7),3,5-triene-10-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2(7),3,5-triene-10-carboxylate?
The canonical SMILES for tert-butyl 4-amino-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2(7),3,5-triene-10-carboxylate is CC(C)(C)OC(=O)C12CC3c4ccc(N)cc4C(C1)N32.
What is the InChIKey of tert-butyl 4-amino-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2(7),3,5-triene-10-carboxylate?
The InChIKey is ZEIJRRCKVYNFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-15(2,3)20-14(19)16-7-12-10-5-4-9(17)6-11(10)13(8-16)18(12)16/h4-6,12-13H,7-8,17H2,1-3H3.
What are the key properties of tert-butyl 4-amino-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2(7),3,5-triene-10-carboxylate?
tert-butyl 4-amino-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2(7),3,5-triene-10-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2(7),3,5-triene-10-carboxylate is sourced from PubChem (CID 143492527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).