2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

C14H23NO4 — CID 90328135

IUPAC2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC(C[C@H]2C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-8-6-9-7-10(8)11(12(16)18-5)15(9)13(17)19-14(2,3)4/h8-11H,6-7H2,1-5H3/t8-,9?,10+,11-/m1/s1
InChIKeyQRPZQQAIGVZKEA-TVTJGUELSA-N
MW269.34 g/mol
LogP2.19
Rot. Bonds1

About 2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 90328135) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID90328135
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC(C[C@H]2C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-8-6-9-7-10(8)11(12(16)18-5)15(9)13(17)19-14(2,3)4/h8-11H,6-7H2,1-5H3/t8-,9?,10+,11-/m1/s1
InChIKeyQRPZQQAIGVZKEA-TVTJGUELSA-N
XLogP2.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Related Compounds

2-O-tert-butyl 3-O-ethyl 5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 144701021
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
2-O-tert-butyl 3-O-methyl (3S,6S)-6-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 90328162
2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 166561304
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415
(1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 155291574
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 86598902
9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 122411578
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
tert-butyl 6-methyl-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545696

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 90328135) is 2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)[C@H]1[C@H]2CC(C[C@H]2C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is QRPZQQAIGVZKEA-TVTJGUELSA-N. The full InChI is InChI=1S/C14H23NO4/c1-8-6-9-7-10(8)11(12(16)18-5)15(9)13(17)19-14(2,3)4/h8-11H,6-7H2,1-5H3/t8-,9?,10+,11-/m1/s1.
What are the key properties of 2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 90328135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).