(1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride

C9H14ClNO3 — CID 166466589

IUPAC(1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1NC[C@H]2[C@@H]1[C@H]1CC[C@@H]2O1
InChIInChI=1S/C9H13NO3.ClH/c11-9(12)8-7-4(3-10-8)5-1-2-6(7)13-5;/h4-8,10H,1-3H2,(H,11,12);1H/t4-,5+,6-,7-,8+;/m1./s1
InChIKeyDNDQVARKFXRIJD-UMZZVFJCSA-N
MW219.67 g/mol
LogP0.26
Rot. Bonds1

About (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride

(1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride (PubChem CID 166466589) has the molecular formula C9H14ClNO3 and a molecular weight of 219.67 g/mol. Its IUPAC name is (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride
PubChem CID166466589
Molecular FormulaC9H14ClNO3
Molecular Weight219.67 g/mol
Exact Mass219.07
IUPAC Name(1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1NC[C@H]2[C@@H]1[C@H]1CC[C@@H]2O1
InChIInChI=1S/C9H13NO3.ClH/c11-9(12)8-7-4(3-10-8)5-1-2-6(7)13-5;/h4-8,10H,1-3H2,(H,11,12);1H/t4-,5+,6-,7-,8+;/m1./s1
InChIKeyDNDQVARKFXRIJD-UMZZVFJCSA-N
XLogP0.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride?
The IUPAC name of (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride (CID 166466589) is (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride.
What is the SMILES notation for (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride?
The canonical SMILES for (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1NC[C@H]2[C@@H]1[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride?
The InChIKey is DNDQVARKFXRIJD-UMZZVFJCSA-N. The full InChI is InChI=1S/C9H13NO3.ClH/c11-9(12)8-7-4(3-10-8)5-1-2-6(7)13-5;/h4-8,10H,1-3H2,(H,11,12);1H/t4-,5+,6-,7-,8+;/m1./s1.
What are the key properties of (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride?
(1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride has a molecular weight of 219.67 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 166466589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).