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

C16H25NO3 — CID 58952329

IUPACtert-butyl (3aS,6R,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+/m0/s1
InChIKeyCDMDMKOBYCZYOO-XYJRDEOASA-N
MW279.38 g/mol
LogP3.23
Rot. Bonds

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

tert-butyl (3aS,6R,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate (PubChem CID 58952329) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl (3aS,6R,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6R,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
PubChem CID58952329
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl (3aS,6R,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+/m0/s1
InChIKeyCDMDMKOBYCZYOO-XYJRDEOASA-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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Related Compounds

[3-(4,6-Dimethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-propyl]-trimethyl-ammonium
CID 646692
2-[3-(dimethylamino)propyl]-4,6-dimethyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2859057
3-(1,3-Diketo-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethyl-ammonium;iodide
CID 646693
2,5-Dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10442277
(4S)-3-[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 16084113
(4S)-4-propan-2-yl-3-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
CID 134889180
t-Butyl (2s,3s)-2-isobutyl-5-oxo-3-(prop-1-en-2yl)pyrrolidine-1-carboxylate
CID 171975369
(3aS,7aS)-2,5-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 5325750
tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
CID 58952066
tert-butyl (3aR,6S,7S,7aS)-3a,5,6,7-tetramethyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate
CID 58952081
tert-butyl (3aR,6S,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
CID 58952164
tert-butyl (3aR,6R,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
CID 58952474

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6R,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,6R,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate (CID 58952329) is tert-butyl (3aS,6R,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 (3aS,6R,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,6R,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 (3aS,6R,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
The InChIKey is CDMDMKOBYCZYOO-XYJRDEOASA-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+/m0/s1.
What are the key properties of tert-butyl (3aS,6R,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
tert-butyl (3aS,6R,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 (3aS,6R,7S,7aS)-4,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate is sourced from PubChem (CID 58952329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).