8-O-tert-butyl 9-O-methyl (2R,4R,6R,9R)-1,8-diazatricyclo[4.4.0.02,4]decane-8,9-dicarboxylate

C15H24N2O4 — CID 171934937

IUPAC8-O-tert-butyl 9-O-methyl (2R,4R,6R,9R)-1,8-diazatricyclo[4.4.0.02,4]decane-8,9-dicarboxylate
SMILESCOC(=O)[C@H]1CN2[C@H](C[C@H]3C[C@H]32)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24N2O4/c1-15(2,3)21-14(19)17-7-10-5-9-6-11(9)16(10)8-12(17)13(18)20-4/h9-12H,5-8H2,1-4H3/t9-,10+,11+,12+/m0/s1
InChIKeyAYYGDVWGZDSMBI-IRCOFANPSA-N
MW296.37 g/mol
LogP1.24
Rot. Bonds1

About 8-O-tert-butyl 9-O-methyl (2R,4R,6R,9R)-1,8-diazatricyclo[4.4.0.02,4]decane-8,9-dicarboxylate

8-O-tert-butyl 9-O-methyl (2R,4R,6R,9R)-1,8-diazatricyclo[4.4.0.02,4]decane-8,9-dicarboxylate (PubChem CID 171934937) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 8-O-tert-butyl 9-O-methyl (2R,4R,6R,9R)-1,8-diazatricyclo[4.4.0.02,4]decane-8,9-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 9-O-methyl (2R,4R,6R,9R)-1,8-diazatricyclo[4.4.0.02,4]decane-8,9-dicarboxylate
PubChem CID171934937
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name8-O-tert-butyl 9-O-methyl (2R,4R,6R,9R)-1,8-diazatricyclo[4.4.0.02,4]decane-8,9-dicarboxylate
SMILESCOC(=O)[C@H]1CN2[C@H](C[C@H]3C[C@H]32)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24N2O4/c1-15(2,3)21-14(19)17-7-10-5-9-6-11(9)16(10)8-12(17)13(18)20-4/h9-12H,5-8H2,1-4H3/t9-,10+,11+,12+/m0/s1
InChIKeyAYYGDVWGZDSMBI-IRCOFANPSA-N
XLogP1.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-O-tert-butyl 9-O-methyl (2R,4R,6R,9R)-1,8-diazatricyclo[4.4.0.02,4]decane-8,9-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 112547208
2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440
[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
1-O-tert-butyl 2-O-methyl (2S,4S)-4-iodopyrrolidine-1,2-dicarboxylate
CID 11002744
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride
CID 86586343
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium
CID 59623801
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
1-O-tert-butyl 2-O-methyl (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169194304

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 9-O-methyl (2R,4R,6R,9R)-1,8-diazatricyclo[4.4.0.02,4]decane-8,9-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 9-O-methyl (2R,4R,6R,9R)-1,8-diazatricyclo[4.4.0.02,4]decane-8,9-dicarboxylate (CID 171934937) is 8-O-tert-butyl 9-O-methyl (2R,4R,6R,9R)-1,8-diazatricyclo[4.4.0.02,4]decane-8,9-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 9-O-methyl (2R,4R,6R,9R)-1,8-diazatricyclo[4.4.0.02,4]decane-8,9-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 9-O-methyl (2R,4R,6R,9R)-1,8-diazatricyclo[4.4.0.02,4]decane-8,9-dicarboxylate is COC(=O)[C@H]1CN2[C@H](C[C@H]3C[C@H]32)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 9-O-methyl (2R,4R,6R,9R)-1,8-diazatricyclo[4.4.0.02,4]decane-8,9-dicarboxylate?
The InChIKey is AYYGDVWGZDSMBI-IRCOFANPSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-15(2,3)21-14(19)17-7-10-5-9-6-11(9)16(10)8-12(17)13(18)20-4/h9-12H,5-8H2,1-4H3/t9-,10+,11+,12+/m0/s1.
What are the key properties of 8-O-tert-butyl 9-O-methyl (2R,4R,6R,9R)-1,8-diazatricyclo[4.4.0.02,4]decane-8,9-dicarboxylate?
8-O-tert-butyl 9-O-methyl (2R,4R,6R,9R)-1,8-diazatricyclo[4.4.0.02,4]decane-8,9-dicarboxylate has a molecular weight of 296.37 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 9-O-methyl (2R,4R,6R,9R)-1,8-diazatricyclo[4.4.0.02,4]decane-8,9-dicarboxylate is sourced from PubChem (CID 171934937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).