3-O-tert-butyl 7-O-methyl (1R,5R,7R)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxylate

C12H19NO6 — CID 10468509

IUPAC3-O-tert-butyl 7-O-methyl (1R,5R,7R)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxylate
SMILESCOC(=O)[C@@H]1O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]1O2
InChIInChI=1S/C12H19NO6/c1-12(2,3)19-11(15)13-5-7-9(10(14)16-4)18-8(6-13)17-7/h7-9H,5-6H2,1-4H3/t7-,8-,9-/m1/s1
InChIKeyRKINRSLFXUEHIL-IWSPIJDZSA-N
MW273.28 g/mol
LogP0.52
Rot. Bonds1

About 3-O-tert-butyl 7-O-methyl (1R,5R,7R)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxylate

3-O-tert-butyl 7-O-methyl (1R,5R,7R)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxylate (PubChem CID 10468509) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-O-tert-butyl 7-O-methyl (1R,5R,7R)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 7-O-methyl (1R,5R,7R)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxylate
PubChem CID10468509
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name3-O-tert-butyl 7-O-methyl (1R,5R,7R)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxylate
SMILESCOC(=O)[C@@H]1O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]1O2
InChIInChI=1S/C12H19NO6/c1-12(2,3)19-11(15)13-5-7-9(10(14)16-4)18-8(6-13)17-7/h7-9H,5-6H2,1-4H3/t7-,8-,9-/m1/s1
InChIKeyRKINRSLFXUEHIL-IWSPIJDZSA-N
XLogP0.52
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-O-tert-butyl 7-O-methyl (1R,5R,7R)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxylate with MolForge

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Related Compounds

methyl (1R,5R,7R)-3-[(1R,5R,7R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 10093204
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 23291151
tert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 176894288
1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid
CID 167587673
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
1-O-tert-butyl 3-O-methyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 68646619
tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane
CID 163714648

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 7-O-methyl (1R,5R,7R)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 7-O-methyl (1R,5R,7R)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxylate (CID 10468509) is 3-O-tert-butyl 7-O-methyl (1R,5R,7R)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 7-O-methyl (1R,5R,7R)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 7-O-methyl (1R,5R,7R)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxylate is COC(=O)[C@@H]1O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]1O2.
What is the InChIKey of 3-O-tert-butyl 7-O-methyl (1R,5R,7R)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxylate?
The InChIKey is RKINRSLFXUEHIL-IWSPIJDZSA-N. The full InChI is InChI=1S/C12H19NO6/c1-12(2,3)19-11(15)13-5-7-9(10(14)16-4)18-8(6-13)17-7/h7-9H,5-6H2,1-4H3/t7-,8-,9-/m1/s1.
What are the key properties of 3-O-tert-butyl 7-O-methyl (1R,5R,7R)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxylate?
3-O-tert-butyl 7-O-methyl (1R,5R,7R)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxylate has a molecular weight of 273.28 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 7-O-methyl (1R,5R,7R)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxylate is sourced from PubChem (CID 10468509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).