ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxylate

C19H27N3O6 — CID 66595203

IUPACethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxylate
SMILESCCCCOC(=O)NC12CCC(CCn3c1nc(C(=O)OCC)c(O)c3=O)C2
InChIInChI=1S/C19H27N3O6/c1-3-5-10-28-18(26)21-19-8-6-12(11-19)7-9-22-15(24)14(23)13(20-17(19)22)16(25)27-4-2/h12,23H,3-11H2,1-2H3,(H,21,26)
InChIKeyHVACKRHRXXQMCT-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.05
Rot. Bonds6

About ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxylate

ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxylate (PubChem CID 66595203) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxylate
PubChem CID66595203
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Nameethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxylate
SMILESCCCCOC(=O)NC12CCC(CCn3c1nc(C(=O)OCC)c(O)c3=O)C2
InChIInChI=1S/C19H27N3O6/c1-3-5-10-28-18(26)21-19-8-6-12(11-19)7-9-22-15(24)14(23)13(20-17(19)22)16(25)27-4-2/h12,23H,3-11H2,1-2H3,(H,21,26)
InChIKeyHVACKRHRXXQMCT-UHFFFAOYSA-N
XLogP2.05
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.05
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[8.2.1.02,7]trideca-2,4-diene-4-carboxylate?
The IUPAC name of ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxylate (CID 66595203) is ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxylate.
What is the SMILES notation for ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxylate?
The canonical SMILES for ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxylate is CCCCOC(=O)NC12CCC(CCn3c1nc(C(=O)OCC)c(O)c3=O)C2.
What is the InChIKey of ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxylate?
The InChIKey is HVACKRHRXXQMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-3-5-10-28-18(26)21-19-8-6-12(11-19)7-9-22-15(24)14(23)13(20-17(19)22)16(25)27-4-2/h12,23H,3-11H2,1-2H3,(H,21,26).
What are the key properties of ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxylate?
ethyl 1-(butoxycarbonylamino)-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 2.05, 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[8.2.1.02,7]trideca-2,4-diene-4-carboxylate is sourced from PubChem (CID 66595203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).