ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-4-carboxylate

C18H25N3O6 — CID 66595334

IUPACethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-4-carboxylate
SMILESCCCCOC(=O)NC12CCC(Cn3c1nc(C(=O)OCC)c(O)c3=O)C2
InChIInChI=1S/C18H25N3O6/c1-3-5-8-27-17(25)20-18-7-6-11(9-18)10-21-14(23)13(22)12(19-16(18)21)15(24)26-4-2/h11,22H,3-10H2,1-2H3,(H,20,25)
InChIKeyZJEREXWWLAASTF-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.66
Rot. Bonds6

About ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-4-carboxylate

ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-4-carboxylate (PubChem CID 66595334) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-4-carboxylate
PubChem CID66595334
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Nameethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-4-carboxylate
SMILESCCCCOC(=O)NC12CCC(Cn3c1nc(C(=O)OCC)c(O)c3=O)C2
InChIInChI=1S/C18H25N3O6/c1-3-5-8-27-17(25)20-18-7-6-11(9-18)10-21-14(23)13(22)12(19-16(18)21)15(24)26-4-2/h11,22H,3-10H2,1-2H3,(H,20,25)
InChIKeyZJEREXWWLAASTF-UHFFFAOYSA-N
XLogP1.66
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-4-carboxylate?
The IUPAC name of ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-4-carboxylate (CID 66595334) is ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-4-carboxylate.
What is the SMILES notation for ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-4-carboxylate?
The canonical SMILES for ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-4-carboxylate is CCCCOC(=O)NC12CCC(Cn3c1nc(C(=O)OCC)c(O)c3=O)C2.
What is the InChIKey of ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-4-carboxylate?
The InChIKey is ZJEREXWWLAASTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-3-5-8-27-17(25)20-18-7-6-11(9-18)10-21-14(23)13(22)12(19-16(18)21)15(24)26-4-2/h11,22H,3-10H2,1-2H3,(H,20,25).
What are the key properties of ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-4-carboxylate?
ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-4-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-4-carboxylate is sourced from PubChem (CID 66595334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).