2-methoxycarbonyl-3,4,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid

C11H15NO4 — CID 70346246

IUPAC2-methoxycarbonyl-3,4,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid
SMILESCOC(=O)N1CC2CC=CCC2(C(=O)O)C1
InChIInChI=1S/C11H15NO4/c1-16-10(15)12-6-8-4-2-3-5-11(8,7-12)9(13)14/h2-3,8H,4-7H2,1H3,(H,13,14)
InChIKeyCGFUSAMOUIKDNV-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.11
Rot. Bonds1

About 2-methoxycarbonyl-3,4,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid

2-methoxycarbonyl-3,4,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid (PubChem CID 70346246) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-methoxycarbonyl-3,4,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-3,4,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid
PubChem CID70346246
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-methoxycarbonyl-3,4,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid
SMILESCOC(=O)N1CC2CC=CCC2(C(=O)O)C1
InChIInChI=1S/C11H15NO4/c1-16-10(15)12-6-8-4-2-3-5-11(8,7-12)9(13)14/h2-3,8H,4-7H2,1H3,(H,13,14)
InChIKeyCGFUSAMOUIKDNV-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-3,4,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid?
The IUPAC name of 2-methoxycarbonyl-3,4,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid (CID 70346246) is 2-methoxycarbonyl-3,4,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonyl-3,4,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid?
The canonical SMILES for 2-methoxycarbonyl-3,4,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid is COC(=O)N1CC2CC=CCC2(C(=O)O)C1.
What is the InChIKey of 2-methoxycarbonyl-3,4,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid?
The InChIKey is CGFUSAMOUIKDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-16-10(15)12-6-8-4-2-3-5-11(8,7-12)9(13)14/h2-3,8H,4-7H2,1H3,(H,13,14).
What are the key properties of 2-methoxycarbonyl-3,4,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid?
2-methoxycarbonyl-3,4,7,7a-tetrahydro-1H-isoindole-3a-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-3,4,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid is sourced from PubChem (CID 70346246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).