ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate

C14H15NO3 — CID 102517245

IUPACethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate
SMILESCCOC(=O)c1cc2c(O)ccc3c2n1CCC3
InChIInChI=1S/C14H15NO3/c1-2-18-14(17)11-8-10-12(16)6-5-9-4-3-7-15(11)13(9)10/h5-6,8,16H,2-4,7H2,1H3
InChIKeyYXKRBPRGTGMKDJ-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.47
Rot. Bonds2

About ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate

ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate (PubChem CID 102517245) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate
PubChem CID102517245
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate
SMILESCCOC(=O)c1cc2c(O)ccc3c2n1CCC3
InChIInChI=1S/C14H15NO3/c1-2-18-14(17)11-8-10-12(16)6-5-9-4-3-7-15(11)13(9)10/h5-6,8,16H,2-4,7H2,1H3
InChIKeyYXKRBPRGTGMKDJ-UHFFFAOYSA-N
XLogP2.47
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate?
The IUPAC name of ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate (CID 102517245) is ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate is CCOC(=O)c1cc2c(O)ccc3c2n1CCC3.
What is the InChIKey of ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate?
The InChIKey is YXKRBPRGTGMKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-18-14(17)11-8-10-12(16)6-5-9-4-3-7-15(11)13(9)10/h5-6,8,16H,2-4,7H2,1H3.
What are the key properties of ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate?
ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate is sourced from PubChem (CID 102517245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).