2-methoxycarbonyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid

C11H15NO4 — CID 19069760

IUPAC2-methoxycarbonyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid
SMILESCOC(=O)N1CC2=CCCC(C(=O)O)C2C1
InChIInChI=1S/C11H15NO4/c1-16-11(15)12-5-7-3-2-4-8(10(13)14)9(7)6-12/h3,8-9H,2,4-6H2,1H3,(H,13,14)
InChIKeyZFHRVMVWZQVFTP-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.11
Rot. Bonds1

About 2-methoxycarbonyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid

2-methoxycarbonyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid (PubChem CID 19069760) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-methoxycarbonyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid
PubChem CID19069760
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-methoxycarbonyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid
SMILESCOC(=O)N1CC2=CCCC(C(=O)O)C2C1
InChIInChI=1S/C11H15NO4/c1-16-11(15)12-5-7-3-2-4-8(10(13)14)9(7)6-12/h3,8-9H,2,4-6H2,1H3,(H,13,14)
InChIKeyZFHRVMVWZQVFTP-UHFFFAOYSA-N
XLogP1.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid?
The IUPAC name of 2-methoxycarbonyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid (CID 19069760) is 2-methoxycarbonyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid?
The canonical SMILES for 2-methoxycarbonyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid is COC(=O)N1CC2=CCCC(C(=O)O)C2C1.
What is the InChIKey of 2-methoxycarbonyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid?
The InChIKey is ZFHRVMVWZQVFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-16-11(15)12-5-7-3-2-4-8(10(13)14)9(7)6-12/h3,8-9H,2,4-6H2,1H3,(H,13,14).
What are the key properties of 2-methoxycarbonyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid?
2-methoxycarbonyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid has a molecular weight of 225.24 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid is sourced from PubChem (CID 19069760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).