7-O-ethyl 9-O-methyl (1S,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate

C13H17NO4 — CID 10634483

IUPAC7-O-ethyl 9-O-methyl (1S,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@H]2C=CC=C[C@@H]1N2C(=O)OC
InChIInChI=1S/C13H17NO4/c1-3-18-12(15)10-8-9-6-4-5-7-11(10)14(9)13(16)17-2/h4-7,9-11H,3,8H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyDIFARUBBVJZMQO-VWYCJHECSA-N
MW251.28 g/mol
LogP1.50
Rot. Bonds2

About 7-O-ethyl 9-O-methyl (1S,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate

7-O-ethyl 9-O-methyl (1S,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate (PubChem CID 10634483) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 7-O-ethyl 9-O-methyl (1S,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate.

Molecular Properties

Compound Name7-O-ethyl 9-O-methyl (1S,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate
PubChem CID10634483
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name7-O-ethyl 9-O-methyl (1S,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@H]2C=CC=C[C@@H]1N2C(=O)OC
InChIInChI=1S/C13H17NO4/c1-3-18-12(15)10-8-9-6-4-5-7-11(10)14(9)13(16)17-2/h4-7,9-11H,3,8H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyDIFARUBBVJZMQO-VWYCJHECSA-N
XLogP1.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-O-ethyl 9-O-methyl (1S,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate?
The IUPAC name of 7-O-ethyl 9-O-methyl (1S,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate (CID 10634483) is 7-O-ethyl 9-O-methyl (1S,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate.
What is the SMILES notation for 7-O-ethyl 9-O-methyl (1S,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate?
The canonical SMILES for 7-O-ethyl 9-O-methyl (1S,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate is CCOC(=O)[C@H]1C[C@H]2C=CC=C[C@@H]1N2C(=O)OC.
What is the InChIKey of 7-O-ethyl 9-O-methyl (1S,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate?
The InChIKey is DIFARUBBVJZMQO-VWYCJHECSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-18-12(15)10-8-9-6-4-5-7-11(10)14(9)13(16)17-2/h4-7,9-11H,3,8H2,1-2H3/t9-,10+,11+/m1/s1.
What are the key properties of 7-O-ethyl 9-O-methyl (1S,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate?
7-O-ethyl 9-O-methyl (1S,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-ethyl 9-O-methyl (1S,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate is sourced from PubChem (CID 10634483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).