tert-butyl (3aR,6S,7S,7aS)-3a,5,6,7-tetramethyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate

C17H27NO3 — CID 58952081

IUPACtert-butyl (3aR,6S,7S,7aS)-3a,5,6,7-tetramethyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate
SMILESCC1=C[C@@]2(C)C(=O)N(C(=O)OC(C)(C)C)C[C@H]2[C@@H](C)[C@@H]1C
InChIInChI=1S/C17H27NO3/c1-10-8-17(7)13(12(3)11(10)2)9-18(14(17)19)15(20)21-16(4,5)6/h8,11-13H,9H2,1-7H3/t11-,12+,13+,17-/m1/s1
InChIKeyIAIJRKPSAYHTMR-ZOPJHEKZSA-N
MW293.41 g/mol
LogP3.62
Rot. Bonds

About tert-butyl (3aR,6S,7S,7aS)-3a,5,6,7-tetramethyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate

tert-butyl (3aR,6S,7S,7aS)-3a,5,6,7-tetramethyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate (PubChem CID 58952081) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl (3aR,6S,7S,7aS)-3a,5,6,7-tetramethyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6S,7S,7aS)-3a,5,6,7-tetramethyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate
PubChem CID58952081
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nametert-butyl (3aR,6S,7S,7aS)-3a,5,6,7-tetramethyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate
SMILESCC1=C[C@@]2(C)C(=O)N(C(=O)OC(C)(C)C)C[C@H]2[C@@H](C)[C@@H]1C
InChIInChI=1S/C17H27NO3/c1-10-8-17(7)13(12(3)11(10)2)9-18(14(17)19)15(20)21-16(4,5)6/h8,11-13H,9H2,1-7H3/t11-,12+,13+,17-/m1/s1
InChIKeyIAIJRKPSAYHTMR-ZOPJHEKZSA-N
XLogP3.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl (3aR,6S,7S,7aS)-3a,5,6,7-tetramethyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,6S,7S,7aS)-3a,5,6,7-tetramethyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate (CID 58952081) is tert-butyl (3aR,6S,7S,7aS)-3a,5,6,7-tetramethyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6S,7S,7aS)-3a,5,6,7-tetramethyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,6S,7S,7aS)-3a,5,6,7-tetramethyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate is CC1=C[C@@]2(C)C(=O)N(C(=O)OC(C)(C)C)C[C@H]2[C@@H](C)[C@@H]1C.
What is the InChIKey of tert-butyl (3aR,6S,7S,7aS)-3a,5,6,7-tetramethyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate?
The InChIKey is IAIJRKPSAYHTMR-ZOPJHEKZSA-N. The full InChI is InChI=1S/C17H27NO3/c1-10-8-17(7)13(12(3)11(10)2)9-18(14(17)19)15(20)21-16(4,5)6/h8,11-13H,9H2,1-7H3/t11-,12+,13+,17-/m1/s1.
What are the key properties of tert-butyl (3aR,6S,7S,7aS)-3a,5,6,7-tetramethyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate?
tert-butyl (3aR,6S,7S,7aS)-3a,5,6,7-tetramethyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6S,7S,7aS)-3a,5,6,7-tetramethyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate is sourced from PubChem (CID 58952081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).