8-O-tert-butyl 2-O-methyl (1S,2S,5S)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

C14H23NO4 — CID 11000091

IUPAC8-O-tert-butyl 2-O-methyl (1S,2S,5S)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-9-5-7-10(12(16)18-4)11(15)8-6-9/h9-11H,5-8H2,1-4H3/t9-,10-,11-/m0/s1
InChIKeyNZHFCUPQNWPYIB-DCAQKATOSA-N
MW269.34 g/mol
LogP2.34
Rot. Bonds1

About 8-O-tert-butyl 2-O-methyl (1S,2S,5S)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

8-O-tert-butyl 2-O-methyl (1S,2S,5S)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (PubChem CID 11000091) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl (1S,2S,5S)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl (1S,2S,5S)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
PubChem CID11000091
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name8-O-tert-butyl 2-O-methyl (1S,2S,5S)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-9-5-7-10(12(16)18-4)11(15)8-6-9/h9-11H,5-8H2,1-4H3/t9-,10-,11-/m0/s1
InChIKeyNZHFCUPQNWPYIB-DCAQKATOSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl (1S,2S,5S)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-methyl (1S,2S,5S)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (CID 11000091) is 8-O-tert-butyl 2-O-methyl (1S,2S,5S)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-methyl (1S,2S,5S)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-methyl (1S,2S,5S)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is COC(=O)[C@H]1CC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-methyl (1S,2S,5S)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The InChIKey is NZHFCUPQNWPYIB-DCAQKATOSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-9-5-7-10(12(16)18-4)11(15)8-6-9/h9-11H,5-8H2,1-4H3/t9-,10-,11-/m0/s1.
What are the key properties of 8-O-tert-butyl 2-O-methyl (1S,2S,5S)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl (1S,2S,5S)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-methyl (1S,2S,5S)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is sourced from PubChem (CID 11000091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).