tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxylate

C19H32BNO4 — CID 164876554

IUPACtert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC=C(B3OC(C)(C)C(C)(C)O3)CC2C1
InChIInChI=1S/C19H32BNO4/c1-17(2,3)23-16(22)21-11-13-8-9-15(10-14(13)12-21)20-24-18(4,5)19(6,7)25-20/h9,13-14H,8,10-12H2,1-7H3
InChIKeyXRPQGKICEKMTTL-UHFFFAOYSA-N
MW349.28 g/mol
LogP3.82
Rot. Bonds1

About tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxylate

tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxylate (PubChem CID 164876554) has the molecular formula C19H32BNO4 and a molecular weight of 349.28 g/mol. Its IUPAC name is tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxylate
PubChem CID164876554
Molecular FormulaC19H32BNO4
Molecular Weight349.28 g/mol
Exact Mass349.24
IUPAC Nametert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC=C(B3OC(C)(C)C(C)(C)O3)CC2C1
InChIInChI=1S/C19H32BNO4/c1-17(2,3)23-16(22)21-11-13-8-9-15(10-14(13)12-21)20-24-18(4,5)19(6,7)25-20/h9,13-14H,8,10-12H2,1-7H3
InChIKeyXRPQGKICEKMTTL-UHFFFAOYSA-N
XLogP3.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxylate (CID 164876554) is tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC=C(B3OC(C)(C)C(C)(C)O3)CC2C1.
What is the InChIKey of tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxylate?
The InChIKey is XRPQGKICEKMTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BNO4/c1-17(2,3)23-16(22)21-11-13-8-9-15(10-14(13)12-21)20-24-18(4,5)19(6,7)25-20/h9,13-14H,8,10-12H2,1-7H3.
What are the key properties of tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxylate?
tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxylate has a molecular weight of 349.28 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxylate is sourced from PubChem (CID 164876554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).