7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate

C18H27NO4 — CID 11702520

IUPAC7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
SMILESC=CCC[C@H]1[C@H](C(=O)OCC)[C@H]2C=C[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-6-8-9-12-13-10-11-14(15(12)16(20)22-7-2)19(13)17(21)23-18(3,4)5/h6,10-15H,1,7-9H2,2-5H3/t12-,13+,14-,15+/m1/s1
InChIKeyIBNCZBHSVGJTBG-BARDWOONSA-N
MW321.42 g/mol
LogP3.31
Rot. Bonds5

About 7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate

7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate (PubChem CID 11702520) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
PubChem CID11702520
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
SMILESC=CCC[C@H]1[C@H](C(=O)OCC)[C@H]2C=C[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-6-8-9-12-13-10-11-14(15(12)16(20)22-7-2)19(13)17(21)23-18(3,4)5/h6,10-15H,1,7-9H2,2-5H3/t12-,13+,14-,15+/m1/s1
InChIKeyIBNCZBHSVGJTBG-BARDWOONSA-N
XLogP3.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.31
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

7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 46846550
diethyl (1S,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate
CID 11780407
ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
CID 135005523
diethyl (1R,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate
CID 139250194
2-Cyclohexene-6-carboxylic acid, 3-methyl-1-(5-oxo-3,4-dihydro-2H-pyrrolyl)-, ethyl ester
CID 535134
tert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 10637760
tert-butyl (2S)-2-[(2R)-1-methoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 21626750
7-Tert-butyl 2-methyl 3-oxo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 15285106
2-O-tert-butyl 4-O-ethyl 1,3,3a,4,5,7a-hexahydroisoindole-2,4-dicarboxylate
CID 53976656
7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 58414967
7-[(2-Methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 58724221
1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate
CID 70263763

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate (CID 11702520) is 7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate is C=CCC[C@H]1[C@H](C(=O)OCC)[C@H]2C=C[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The InChIKey is IBNCZBHSVGJTBG-BARDWOONSA-N. The full InChI is InChI=1S/C18H27NO4/c1-6-8-9-12-13-10-11-14(15(12)16(20)22-7-2)19(13)17(21)23-18(3,4)5/h6,10-15H,1,7-9H2,2-5H3/t12-,13+,14-,15+/m1/s1.
What are the key properties of 7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate is sourced from PubChem (CID 11702520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).