7-O-tert-butyl 2-O-methyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate

C16H21NO6 — CID 15819019

IUPAC7-O-tert-butyl 2-O-methyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
SMILESCOC(=O)/C=C1/[C@@H](C(=O)OC)[C@@H]2C=C[C@H]1N2C(=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/b9-8+/t10-,11+,13-/m1/s1
InChIKeyNRWWTFKWPDGQGR-DJTQOXBZSA-N
MW323.35 g/mol
LogP1.43
Rot. Bonds2

About 7-O-tert-butyl 2-O-methyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate

7-O-tert-butyl 2-O-methyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate (PubChem CID 15819019) 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 (1S,2R,3Z,4R)-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 (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
PubChem CID15819019
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name7-O-tert-butyl 2-O-methyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
SMILESCOC(=O)/C=C1/[C@@H](C(=O)OC)[C@@H]2C=C[C@H]1N2C(=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/b9-8+/t10-,11+,13-/m1/s1
InChIKeyNRWWTFKWPDGQGR-DJTQOXBZSA-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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Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-methyl (1S,2R,3Z,4R)-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 (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate (CID 15819019) is 7-O-tert-butyl 2-O-methyl (1S,2R,3Z,4R)-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 (1S,2R,3Z,4R)-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 (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate is COC(=O)/C=C1/[C@@H](C(=O)OC)[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 2-O-methyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The InChIKey is NRWWTFKWPDGQGR-DJTQOXBZSA-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/b9-8+/t10-,11+,13-/m1/s1.
What are the key properties of 7-O-tert-butyl 2-O-methyl (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
7-O-tert-butyl 2-O-methyl (1S,2R,3Z,4R)-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 (1S,2R,3Z,4R)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate is sourced from PubChem (CID 15819019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).