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

C9H13NO3 — CID 90696006

IUPAC(3aS,4S,7R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid
SMILESO=C(O)C1NC[C@@H]2[C@H]1[C@H]1CC[C@@H]2O1
InChIInChI=1S/C9H13NO3/c11-9(12)8-7-4(3-10-8)5-1-2-6(7)13-5/h4-8,10H,1-3H2,(H,11,12)/t4-,5-,6+,7-,8?/m0/s1
InChIKeyUTZOISYBEKQEKP-YTWDBIDXSA-N
MW183.21 g/mol
LogP-0.16
Rot. Bonds1

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

(3aS,4S,7R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid (PubChem CID 90696006) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (3aS,4S,7R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,7R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid
PubChem CID90696006
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(3aS,4S,7R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid
SMILESO=C(O)C1NC[C@@H]2[C@H]1[C@H]1CC[C@@H]2O1
InChIInChI=1S/C9H13NO3/c11-9(12)8-7-4(3-10-8)5-1-2-6(7)13-5/h4-8,10H,1-3H2,(H,11,12)/t4-,5-,6+,7-,8?/m0/s1
InChIKeyUTZOISYBEKQEKP-YTWDBIDXSA-N
XLogP-0.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid?
The IUPAC name of (3aS,4S,7R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid (CID 90696006) is (3aS,4S,7R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid.
What is the SMILES notation for (3aS,4S,7R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid?
The canonical SMILES for (3aS,4S,7R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid is O=C(O)C1NC[C@@H]2[C@H]1[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aS,4S,7R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid?
The InChIKey is UTZOISYBEKQEKP-YTWDBIDXSA-N. The full InChI is InChI=1S/C9H13NO3/c11-9(12)8-7-4(3-10-8)5-1-2-6(7)13-5/h4-8,10H,1-3H2,(H,11,12)/t4-,5-,6+,7-,8?/m0/s1.
What are the key properties of (3aS,4S,7R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid?
(3aS,4S,7R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of -0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid is sourced from PubChem (CID 90696006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).