2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

C15H23NO4 — CID 10891284

IUPAC2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESC=C1C[C@@H]2C[C@H]1[C@@H](C(=O)OCC)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-6-19-13(17)12-11-8-10(7-9(11)2)16(12)14(18)20-15(3,4)5/h10-12H,2,6-8H2,1,3-5H3/t10-,11-,12+/m1/s1
InChIKeyFWDHLLRQVQRMEM-UTUOFQBUSA-N
MW281.35 g/mol
LogP2.50
Rot. Bonds2

About 2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 10891284) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID10891284
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESC=C1C[C@@H]2C[C@H]1[C@@H](C(=O)OCC)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-6-19-13(17)12-11-8-10(7-9(11)2)16(12)14(18)20-15(3,4)5/h10-12H,2,6-8H2,1,3-5H3/t10-,11-,12+/m1/s1
InChIKeyFWDHLLRQVQRMEM-UTUOFQBUSA-N
XLogP2.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,3S,4R)-3-acetyl-5-methylidene-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 149019720
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67275908
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 69014564
2-O-tert-butyl 3-O-ethyl 5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 144701021
6-O-tert-butyl 7-O-ethyl (1S,5S,7R)-3,6-diazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 163335435
6-O-tert-butyl 7-O-ethyl (1R,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 130252844
2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 12042938
2-O-tert-butyl 1-O-ethyl (1S,3aS,6aS)-4-methylidene-3-oxo-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1,2-dicarboxylate
CID 10566836
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543
1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 170991610

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 10891284) is 2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is C=C1C[C@@H]2C[C@H]1[C@@H](C(=O)OCC)N2C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is FWDHLLRQVQRMEM-UTUOFQBUSA-N. The full InChI is InChI=1S/C15H23NO4/c1-6-19-13(17)12-11-8-10(7-9(11)2)16(12)14(18)20-15(3,4)5/h10-12H,2,6-8H2,1,3-5H3/t10-,11-,12+/m1/s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.50, 2 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-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 10891284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).