tert-butyl 4-amino-1-(methoxycarbonylamino)cyclohexa-2,4-diene-1-carboxylate

C13H20N2O4 — CID 141363301

IUPACtert-butyl 4-amino-1-(methoxycarbonylamino)cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)NC1(C(=O)OC(C)(C)C)C=CC(N)=CC1
InChIInChI=1S/C13H20N2O4/c1-12(2,3)19-10(16)13(15-11(17)18-4)7-5-9(14)6-8-13/h5-7H,8,14H2,1-4H3,(H,15,17)
InChIKeyMCHANDXXFYYWDD-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.23
Rot. Bonds2

About tert-butyl 4-amino-1-(methoxycarbonylamino)cyclohexa-2,4-diene-1-carboxylate

tert-butyl 4-amino-1-(methoxycarbonylamino)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 141363301) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is tert-butyl 4-amino-1-(methoxycarbonylamino)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-1-(methoxycarbonylamino)cyclohexa-2,4-diene-1-carboxylate
PubChem CID141363301
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nametert-butyl 4-amino-1-(methoxycarbonylamino)cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)NC1(C(=O)OC(C)(C)C)C=CC(N)=CC1
InChIInChI=1S/C13H20N2O4/c1-12(2,3)19-10(16)13(15-11(17)18-4)7-5-9(14)6-8-13/h5-7H,8,14H2,1-4H3,(H,15,17)
InChIKeyMCHANDXXFYYWDD-UHFFFAOYSA-N
XLogP1.23
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-1-(methoxycarbonylamino)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-1-(methoxycarbonylamino)cyclohexa-2,4-diene-1-carboxylate (CID 141363301) is tert-butyl 4-amino-1-(methoxycarbonylamino)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-1-(methoxycarbonylamino)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-1-(methoxycarbonylamino)cyclohexa-2,4-diene-1-carboxylate is COC(=O)NC1(C(=O)OC(C)(C)C)C=CC(N)=CC1.
What is the InChIKey of tert-butyl 4-amino-1-(methoxycarbonylamino)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is MCHANDXXFYYWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-12(2,3)19-10(16)13(15-11(17)18-4)7-5-9(14)6-8-13/h5-7H,8,14H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl 4-amino-1-(methoxycarbonylamino)cyclohexa-2,4-diene-1-carboxylate?
tert-butyl 4-amino-1-(methoxycarbonylamino)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-1-(methoxycarbonylamino)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141363301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).