7-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate

C16H21NO6 — CID 70157178

IUPAC7-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
SMILESCOC(=O)C=C1C(C(=O)OC)C2C=CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(20)17-10-6-7-11(17)13(14(19)22-5)9(10)8-12(18)21-4/h6-8,10-11,13H,1-5H3
InChIKeyNRWWTFKWPDGQGR-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.43
Rot. Bonds2

About 7-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate

7-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate (PubChem CID 70157178) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
PubChem CID70157178
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name7-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
SMILESCOC(=O)C=C1C(C(=O)OC)C2C=CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(20)17-10-6-7-11(17)13(14(19)22-5)9(10)8-12(18)21-4/h6-8,10-11,13H,1-5H3
InChIKeyNRWWTFKWPDGQGR-UHFFFAOYSA-N
XLogP1.43
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 11197438
2-O-tert-butyl 3-O-methyl 7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 138114415
1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924
7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 58414967
ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 101231607
7-O-tert-butyl 2-O-methyl (1S,2S,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 124583724
7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 126969683
tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 134934834
tert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 175435556
tert-butyl 2,5-dimethyl-2,5-dihydropyrrole-1-carboxylate
CID 133054170
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate
CID 10778512

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate (CID 70157178) is 7-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate is COC(=O)C=C1C(C(=O)OC)C2C=CC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The InChIKey is NRWWTFKWPDGQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-16(2,3)23-15(20)17-10-6-7-11(17)13(14(19)22-5)9(10)8-12(18)21-4/h6-8,10-11,13H,1-5H3.
What are the key properties of 7-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
7-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate has a molecular weight of 323.35 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate is sourced from PubChem (CID 70157178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).