tert-butyl (3aR,7aS)-7-oxo-3,3a,4,7a-tetrahydro-1H-isoindole-2-carboxylate

C13H19NO3 — CID 10911569

IUPACtert-butyl (3aR,7aS)-7-oxo-3,3a,4,7a-tetrahydro-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC=CC(=O)[C@@H]2C1
InChIInChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-7-9-5-4-6-11(15)10(9)8-14/h4,6,9-10H,5,7-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyUAAGXVKIYZIJIL-VHSXEESVSA-N
MW237.30 g/mol
LogP2.00
Rot. Bonds

About tert-butyl (3aR,7aS)-7-oxo-3,3a,4,7a-tetrahydro-1H-isoindole-2-carboxylate

tert-butyl (3aR,7aS)-7-oxo-3,3a,4,7a-tetrahydro-1H-isoindole-2-carboxylate (PubChem CID 10911569) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl (3aR,7aS)-7-oxo-3,3a,4,7a-tetrahydro-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aS)-7-oxo-3,3a,4,7a-tetrahydro-1H-isoindole-2-carboxylate
PubChem CID10911569
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl (3aR,7aS)-7-oxo-3,3a,4,7a-tetrahydro-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC=CC(=O)[C@@H]2C1
InChIInChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-7-9-5-4-6-11(15)10(9)8-14/h4,6,9-10H,5,7-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyUAAGXVKIYZIJIL-VHSXEESVSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aS)-7-oxo-3,3a,4,7a-tetrahydro-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,7aS)-7-oxo-3,3a,4,7a-tetrahydro-1H-isoindole-2-carboxylate (CID 10911569) is tert-butyl (3aR,7aS)-7-oxo-3,3a,4,7a-tetrahydro-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aS)-7-oxo-3,3a,4,7a-tetrahydro-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aS)-7-oxo-3,3a,4,7a-tetrahydro-1H-isoindole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CC=CC(=O)[C@@H]2C1.
What is the InChIKey of tert-butyl (3aR,7aS)-7-oxo-3,3a,4,7a-tetrahydro-1H-isoindole-2-carboxylate?
The InChIKey is UAAGXVKIYZIJIL-VHSXEESVSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-7-9-5-4-6-11(15)10(9)8-14/h4,6,9-10H,5,7-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (3aR,7aS)-7-oxo-3,3a,4,7a-tetrahydro-1H-isoindole-2-carboxylate?
tert-butyl (3aR,7aS)-7-oxo-3,3a,4,7a-tetrahydro-1H-isoindole-2-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aS)-7-oxo-3,3a,4,7a-tetrahydro-1H-isoindole-2-carboxylate is sourced from PubChem (CID 10911569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).