2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate

C15H23NO5 — CID 171108496

IUPAC2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C15H23NO5/c1-15(2,3)21-14(18)16-7-8-9-5-6-10(20-9)11(8)12(16)13(17)19-4/h8-12H,5-7H2,1-4H3/t8-,9+,10-,11-,12+/m1/s1
InChIKeyUTCASAFRVNZWTG-ROHXPCBUSA-N
MW297.35 g/mol
LogP1.57
Rot. Bonds1

About 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate

2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate (PubChem CID 171108496) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate
PubChem CID171108496
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C15H23NO5/c1-15(2,3)21-14(18)16-7-8-9-5-6-10(20-9)11(8)12(16)13(17)19-4/h8-12H,5-7H2,1-4H3/t8-,9+,10-,11-,12+/m1/s1
InChIKeyUTCASAFRVNZWTG-ROHXPCBUSA-N
XLogP1.57
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate with MolForge

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Related Compounds

(3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylic acid
CID 58262788
methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
CID 58262850
(3aS,4R,7S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 60015667
5-O-tert-butyl 4-O-methyl 2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4,5-dicarboxylate
CID 68998669
2-Tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 69637500
5-O-tert-butyl 4-O-methyl (3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4,5-dicarboxylate
CID 90084850
(3aS,4S,7R,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 91467282
(1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 166466340
(1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 166466487
methyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate
CID 166466519
Rel-methyl (1S,3aR,4S,7R,7aS)-octahydro-1H-4,7-epoxyisoindole-1-carboxylate
CID 167424874
Rel-methyl (1S,3aR,4S,7R,7aS)-octahydro-1H-4,7-epoxyisoindole-1-carboxylate hydrochloride
CID 170902495

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate (CID 171108496) is 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate is COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)[C@@H]1CC[C@H]2O1.
What is the InChIKey of 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate?
The InChIKey is UTCASAFRVNZWTG-ROHXPCBUSA-N. The full InChI is InChI=1S/C15H23NO5/c1-15(2,3)21-14(18)16-7-8-9-5-6-10(20-9)11(8)12(16)13(17)19-4/h8-12H,5-7H2,1-4H3/t8-,9+,10-,11-,12+/m1/s1.
What are the key properties of 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate?
2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate has a molecular weight of 297.35 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate is sourced from PubChem (CID 171108496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).