tert-butyl 1-hydroxy-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate

C13H21NO4 — CID 140542835

IUPACtert-butyl 1-hydroxy-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C3CCC(O3)C2C1O
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-6-7-8-4-5-9(17-8)10(7)11(14)15/h7-11,15H,4-6H2,1-3H3
InChIKeyRCQTXLWYPVGVCA-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.35
Rot. Bonds

About tert-butyl 1-hydroxy-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate

tert-butyl 1-hydroxy-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate (PubChem CID 140542835) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl 1-hydroxy-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-hydroxy-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate
PubChem CID140542835
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl 1-hydroxy-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C3CCC(O3)C2C1O
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-6-7-8-4-5-9(17-8)10(7)11(14)15/h7-11,15H,4-6H2,1-3H3
InChIKeyRCQTXLWYPVGVCA-UHFFFAOYSA-N
XLogP1.35
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-hydroxy-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate with MolForge

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Related Compounds

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tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
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tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
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tert-butyl (2S,3R)-2-formyl-3-hydroxyazetidine-1-carboxylate
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tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
(2R,5S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 131981560
tert-butyl 2-formyl-4-hydroxypyrrolidine-1-carboxylate;methanol
CID 143021832

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-hydroxy-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-hydroxy-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate (CID 140542835) is tert-butyl 1-hydroxy-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-hydroxy-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-hydroxy-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate is CC(C)(C)OC(=O)N1CC2C3CCC(O3)C2C1O.
What is the InChIKey of tert-butyl 1-hydroxy-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate?
The InChIKey is RCQTXLWYPVGVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-6-7-8-4-5-9(17-8)10(7)11(14)15/h7-11,15H,4-6H2,1-3H3.
What are the key properties of tert-butyl 1-hydroxy-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate?
tert-butyl 1-hydroxy-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-hydroxy-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylate is sourced from PubChem (CID 140542835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).