7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate

C13H22N2O5 — CID 141253888

IUPAC7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
SMILESCOC(=O)C12CCC(C(NO)C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5/c1-12(2,3)20-11(17)15-9-5-6-13(15,10(16)19-4)7-8(9)14-18/h8-9,14,18H,5-7H2,1-4H3
InChIKeyKWEOBQUMJXLLLU-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.05
Rot. Bonds2

About 7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate

7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate (PubChem CID 141253888) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
PubChem CID141253888
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
SMILESCOC(=O)C12CCC(C(NO)C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5/c1-12(2,3)20-11(17)15-9-5-6-13(15,10(16)19-4)7-8(9)14-18/h8-9,14,18H,5-7H2,1-4H3
InChIKeyKWEOBQUMJXLLLU-UHFFFAOYSA-N
XLogP1.05
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 101179984
2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate
CID 14661831
7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 165439001
5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate
CID 155905506
tert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167369795
8-O-tert-butyl 3-O-methyl 3-amino-8-azabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171936403
(1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid
CID 90453386
(2R)-5-methoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91241222
2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate
CID 175729279
1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate
CID 170711327
(2S)-5-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 118856356
8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 10614824

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate (CID 141253888) is 7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate is COC(=O)C12CCC(C(NO)C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
The InChIKey is KWEOBQUMJXLLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-12(2,3)20-11(17)15-9-5-6-13(15,10(16)19-4)7-8(9)14-18/h8-9,14,18H,5-7H2,1-4H3.
What are the key properties of 7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate has a molecular weight of 286.33 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate is sourced from PubChem (CID 141253888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).