[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate

C15H21NO5 — CID 88906745

IUPAC[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate
SMILESCC1C=CC(C)[C@@H]2C(=O)N(OC(=O)OC(C)(C)C)C(=O)[C@H]12
InChIInChI=1S/C15H21NO5/c1-8-6-7-9(2)11-10(8)12(17)16(13(11)18)21-14(19)20-15(3,4)5/h6-11H,1-5H3/t8?,9?,10-,11+
InChIKeyLFHGMGCETDYTCY-HWACXVBKSA-N
MW295.34 g/mol
LogP2.30
Rot. Bonds1

About [(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate

[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate (PubChem CID 88906745) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is [(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate
PubChem CID88906745
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate
SMILESCC1C=CC(C)[C@@H]2C(=O)N(OC(=O)OC(C)(C)C)C(=O)[C@H]12
InChIInChI=1S/C15H21NO5/c1-8-6-7-9(2)11-10(8)12(17)16(13(11)18)21-14(19)20-15(3,4)5/h6-11H,1-5H3/t8?,9?,10-,11+
InChIKeyLFHGMGCETDYTCY-HWACXVBKSA-N
XLogP2.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate?
The IUPAC name of [(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate (CID 88906745) is [(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate.
What is the SMILES notation for [(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate?
The canonical SMILES for [(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate is CC1C=CC(C)[C@@H]2C(=O)N(OC(=O)OC(C)(C)C)C(=O)[C@H]12.
What is the InChIKey of [(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate?
The InChIKey is LFHGMGCETDYTCY-HWACXVBKSA-N. The full InChI is InChI=1S/C15H21NO5/c1-8-6-7-9(2)11-10(8)12(17)16(13(11)18)21-14(19)20-15(3,4)5/h6-11H,1-5H3/t8?,9?,10-,11+.
What are the key properties of [(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate?
[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate has a molecular weight of 295.34 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate is sourced from PubChem (CID 88906745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).