tert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate

C11H18N2O2 — CID 66935418

IUPACtert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(N)C=CC=C(N)C1
InChIInChI=1S/C11H18N2O2/c1-10(2,3)15-9(14)11(13)6-4-5-8(12)7-11/h4-6H,7,12-13H2,1-3H3
InChIKeyOWVJWDMAALDYGZ-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.83
Rot. Bonds1

About tert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate

tert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate (PubChem CID 66935418) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is tert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate
PubChem CID66935418
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nametert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(N)C=CC=C(N)C1
InChIInChI=1S/C11H18N2O2/c1-10(2,3)15-9(14)11(13)6-4-5-8(12)7-11/h4-6H,7,12-13H2,1-3H3
InChIKeyOWVJWDMAALDYGZ-UHFFFAOYSA-N
XLogP0.83
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of tert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate (CID 66935418) is tert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for tert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate is CC(C)(C)OC(=O)C1(N)C=CC=C(N)C1.
What is the InChIKey of tert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is OWVJWDMAALDYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-10(2,3)15-9(14)11(13)6-4-5-8(12)7-11/h4-6H,7,12-13H2,1-3H3.
What are the key properties of tert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate?
tert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 210.28 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 66935418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).