(3aR,7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid

C11H13NO4 — CID 67726990

IUPAC(3aR,7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid
SMILESCOC(=O)N1C[C@@H]2C=CC=C[C@]2(C(=O)O)C1
InChIInChI=1S/C11H13NO4/c1-16-10(15)12-6-8-4-2-3-5-11(8,7-12)9(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/t8-,11-/m0/s1
InChIKeyYSRMGDPVIVAJAZ-KWQFWETISA-N
MW223.23 g/mol
LogP0.88
Rot. Bonds1

About (3aR,7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid

(3aR,7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid (PubChem CID 67726990) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (3aR,7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid
PubChem CID67726990
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(3aR,7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid
SMILESCOC(=O)N1C[C@@H]2C=CC=C[C@]2(C(=O)O)C1
InChIInChI=1S/C11H13NO4/c1-16-10(15)12-6-8-4-2-3-5-11(8,7-12)9(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/t8-,11-/m0/s1
InChIKeyYSRMGDPVIVAJAZ-KWQFWETISA-N
XLogP0.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid (CID 67726990) is (3aR,7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid is COC(=O)N1C[C@@H]2C=CC=C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid?
The InChIKey is YSRMGDPVIVAJAZ-KWQFWETISA-N. The full InChI is InChI=1S/C11H13NO4/c1-16-10(15)12-6-8-4-2-3-5-11(8,7-12)9(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/t8-,11-/m0/s1.
What are the key properties of (3aR,7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid?
(3aR,7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid is sourced from PubChem (CID 67726990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).