6-methoxy-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylic acid

C14H17NO4 — CID 68731260

IUPAC6-methoxy-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylic acid
SMILESCOc1cccc2c1COC1(C)CN(C(=O)O)CC21
InChIInChI=1S/C14H17NO4/c1-14-8-15(13(16)17)6-11(14)9-4-3-5-12(18-2)10(9)7-19-14/h3-5,11H,6-8H2,1-2H3,(H,16,17)
InChIKeyQKMJFGCGHGZRKL-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.06
Rot. Bonds1

About 6-methoxy-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylic acid

6-methoxy-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylic acid (PubChem CID 68731260) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 6-methoxy-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylic acid
PubChem CID68731260
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name6-methoxy-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylic acid
SMILESCOc1cccc2c1COC1(C)CN(C(=O)O)CC21
InChIInChI=1S/C14H17NO4/c1-14-8-15(13(16)17)6-11(14)9-4-3-5-12(18-2)10(9)7-19-14/h3-5,11H,6-8H2,1-2H3,(H,16,17)
InChIKeyQKMJFGCGHGZRKL-UHFFFAOYSA-N
XLogP2.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylic acid?
The IUPAC name of 6-methoxy-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylic acid (CID 68731260) is 6-methoxy-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-methoxy-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-methoxy-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylic acid is COc1cccc2c1COC1(C)CN(C(=O)O)CC21.
What is the InChIKey of 6-methoxy-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylic acid?
The InChIKey is QKMJFGCGHGZRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14-8-15(13(16)17)6-11(14)9-4-3-5-12(18-2)10(9)7-19-14/h3-5,11H,6-8H2,1-2H3,(H,16,17).
What are the key properties of 6-methoxy-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylic acid?
6-methoxy-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 68731260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).