tert-butyl (3aR,6S,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate

C16H25NO3 — CID 58952164

IUPACtert-butyl (3aR,6S,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
SMILESCC1=C[C@@H](C)[C@H](C)[C@@H]2CN(C(=O)OC(C)(C)C)C(=O)[C@@H]12
InChIInChI=1S/C16H25NO3/c1-9-7-10(2)13-12(11(9)3)8-17(14(13)18)15(19)20-16(4,5)6/h7,9,11-13H,8H2,1-6H3/t9-,11+,12+,13+/m1/s1
InChIKeyCDMDMKOBYCZYOO-IXOXFDKPSA-N
MW279.38 g/mol
LogP3.23
Rot. Bonds

About tert-butyl (3aR,6S,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate

tert-butyl (3aR,6S,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate (PubChem CID 58952164) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl (3aR,6S,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6S,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
PubChem CID58952164
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl (3aR,6S,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
SMILESCC1=C[C@@H](C)[C@H](C)[C@@H]2CN(C(=O)OC(C)(C)C)C(=O)[C@@H]12
InChIInChI=1S/C16H25NO3/c1-9-7-10(2)13-12(11(9)3)8-17(14(13)18)15(19)20-16(4,5)6/h7,9,11-13H,8H2,1-6H3/t9-,11+,12+,13+/m1/s1
InChIKeyCDMDMKOBYCZYOO-IXOXFDKPSA-N
XLogP3.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.23
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)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,6S,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate (CID 58952164) is tert-butyl (3aR,6S,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6S,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,6S,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate is CC1=C[C@@H](C)[C@H](C)[C@@H]2CN(C(=O)OC(C)(C)C)C(=O)[C@@H]12.
What is the InChIKey of tert-butyl (3aR,6S,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
The InChIKey is CDMDMKOBYCZYOO-IXOXFDKPSA-N. The full InChI is InChI=1S/C16H25NO3/c1-9-7-10(2)13-12(11(9)3)8-17(14(13)18)15(19)20-16(4,5)6/h7,9,11-13H,8H2,1-6H3/t9-,11+,12+,13+/m1/s1.
What are the key properties of tert-butyl (3aR,6S,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
tert-butyl (3aR,6S,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 3.23, 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)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate is sourced from PubChem (CID 58952164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).