3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-methylpropanoic acid

C12H19NO2 — CID 131207518

IUPAC3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-methylpropanoic acid
SMILESCC(CN1C[C@H]2CC=CC[C@H]2C1)C(=O)O
InChIInChI=1S/C12H19NO2/c1-9(12(14)15)6-13-7-10-4-2-3-5-11(10)8-13/h2-3,9-11H,4-8H2,1H3,(H,14,15)/t9?,10-,11+
InChIKeyHNVFKYJGWRKNQJ-FGWVZKOKSA-N
MW209.29 g/mol
LogP1.61
Rot. Bonds3

About 3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-methylpropanoic acid

3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-methylpropanoic acid (PubChem CID 131207518) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-methylpropanoic acid
PubChem CID131207518
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-methylpropanoic acid
SMILESCC(CN1C[C@H]2CC=CC[C@H]2C1)C(=O)O
InChIInChI=1S/C12H19NO2/c1-9(12(14)15)6-13-7-10-4-2-3-5-11(10)8-13/h2-3,9-11H,4-8H2,1H3,(H,14,15)/t9?,10-,11+
InChIKeyHNVFKYJGWRKNQJ-FGWVZKOKSA-N
XLogP1.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-methylpropanoic acid (CID 131207518) is 3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-methylpropanoic acid is CC(CN1C[C@H]2CC=CC[C@H]2C1)C(=O)O.
What is the InChIKey of 3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-methylpropanoic acid?
The InChIKey is HNVFKYJGWRKNQJ-FGWVZKOKSA-N. The full InChI is InChI=1S/C12H19NO2/c1-9(12(14)15)6-13-7-10-4-2-3-5-11(10)8-13/h2-3,9-11H,4-8H2,1H3,(H,14,15)/t9?,10-,11+.
What are the key properties of 3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-methylpropanoic acid?
3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-methylpropanoic acid has a molecular weight of 209.29 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 131207518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).