ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate

C15H19NO3 — CID 170871983

IUPACethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate
SMILESCCOC(=O)c1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C15H19NO3/c1-2-19-15(18)12-9-10-5-3-7-16-8-4-6-11(13(10)16)14(12)17/h9,17H,2-8H2,1H3
InChIKeyVIMQWFAWHQWFST-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.27
Rot. Bonds2

About ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate

ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate (PubChem CID 170871983) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate
PubChem CID170871983
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nameethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate
SMILESCCOC(=O)c1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C15H19NO3/c1-2-19-15(18)12-9-10-5-3-7-16-8-4-6-11(13(10)16)14(12)17/h9,17H,2-8H2,1H3
InChIKeyVIMQWFAWHQWFST-UHFFFAOYSA-N
XLogP2.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate with MolForge

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Related Compounds

1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one
CID 169026628
3-ethoxycarbonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 46741372
3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid
CID 170872566
ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
CID 116993198
3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid
CID 139562427
ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate
CID 168513962
ethyl 2,3-dihydro-1H-indene-4-carboxylate
CID 10888742
diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate
CID 102151340
3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493
7-ethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70876138
ethyl 2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)acetate
CID 14401285
2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile
CID 84792249

Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate?
The IUPAC name of ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate (CID 170871983) is ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate.
What is the SMILES notation for ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate?
The canonical SMILES for ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate is CCOC(=O)c1cc2c3c(c1O)CCCN3CCC2.
What is the InChIKey of ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate?
The InChIKey is VIMQWFAWHQWFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-2-19-15(18)12-9-10-5-3-7-16-8-4-6-11(13(10)16)14(12)17/h9,17H,2-8H2,1H3.
What are the key properties of ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate?
ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate is sourced from PubChem (CID 170871983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).