4-O-tert-butyl 3-O-prop-2-enyl (2S,3S,3aS,7aR)-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3,4-dicarboxylate

C18H25NO5 — CID 101354366

IUPAC4-O-tert-butyl 3-O-prop-2-enyl (2S,3S,3aS,7aR)-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3,4-dicarboxylate
SMILESC=CCOC(=O)[C@H]1[C@H]2[C@@H](C=CCN2C(=O)OC(C)(C)C)O[C@H]1C=C
InChIInChI=1S/C18H25NO5/c1-6-11-22-16(20)14-12(7-2)23-13-9-8-10-19(15(13)14)17(21)24-18(3,4)5/h6-9,12-15H,1-2,10-11H2,3-5H3/t12-,13+,14+,15+/m0/s1
InChIKeyVCQYGQAVURPGGT-GBJTYRQASA-N
MW335.40 g/mol
LogP2.46
Rot. Bonds4

About 4-O-tert-butyl 3-O-prop-2-enyl (2S,3S,3aS,7aR)-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3,4-dicarboxylate

4-O-tert-butyl 3-O-prop-2-enyl (2S,3S,3aS,7aR)-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3,4-dicarboxylate (PubChem CID 101354366) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-O-tert-butyl 3-O-prop-2-enyl (2S,3S,3aS,7aR)-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 3-O-prop-2-enyl (2S,3S,3aS,7aR)-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3,4-dicarboxylate
PubChem CID101354366
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name4-O-tert-butyl 3-O-prop-2-enyl (2S,3S,3aS,7aR)-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3,4-dicarboxylate
SMILESC=CCOC(=O)[C@H]1[C@H]2[C@@H](C=CCN2C(=O)OC(C)(C)C)O[C@H]1C=C
InChIInChI=1S/C18H25NO5/c1-6-11-22-16(20)14-12(7-2)23-13-9-8-10-19(15(13)14)17(21)24-18(3,4)5/h6-9,12-15H,1-2,10-11H2,3-5H3/t12-,13+,14+,15+/m0/s1
InChIKeyVCQYGQAVURPGGT-GBJTYRQASA-N
XLogP2.46
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-tert-butyl 3-O-prop-2-enyl (2S,3S,3aS,7aR)-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3,4-dicarboxylate with MolForge

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Related Compounds

tert-butyl (1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-diene-3-carboxylate
CID 12155860
Ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 72829183
prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354363
prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354364
methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354368
methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 138980133
tert-butyl N-[(1R,2S,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-N-prop-2-enylcarbamate
CID 138980134
ditert-butyl (1S,7R,8R)-11-oxa-3-azatricyclo[6.2.1.01,6]undeca-5,9-diene-3,7-dicarboxylate
CID 164666988
ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11391936
ethyl (1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101736882
methyl (1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11043792
tert-butyl (2S,3S,3aS,7aR)-2-ethenyl-3-formyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-4-carboxylate
CID 12157566

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 3-O-prop-2-enyl (2S,3S,3aS,7aR)-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 3-O-prop-2-enyl (2S,3S,3aS,7aR)-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3,4-dicarboxylate (CID 101354366) is 4-O-tert-butyl 3-O-prop-2-enyl (2S,3S,3aS,7aR)-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 3-O-prop-2-enyl (2S,3S,3aS,7aR)-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 3-O-prop-2-enyl (2S,3S,3aS,7aR)-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3,4-dicarboxylate is C=CCOC(=O)[C@H]1[C@H]2[C@@H](C=CCN2C(=O)OC(C)(C)C)O[C@H]1C=C.
What is the InChIKey of 4-O-tert-butyl 3-O-prop-2-enyl (2S,3S,3aS,7aR)-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3,4-dicarboxylate?
The InChIKey is VCQYGQAVURPGGT-GBJTYRQASA-N. The full InChI is InChI=1S/C18H25NO5/c1-6-11-22-16(20)14-12(7-2)23-13-9-8-10-19(15(13)14)17(21)24-18(3,4)5/h6-9,12-15H,1-2,10-11H2,3-5H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of 4-O-tert-butyl 3-O-prop-2-enyl (2S,3S,3aS,7aR)-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3,4-dicarboxylate?
4-O-tert-butyl 3-O-prop-2-enyl (2S,3S,3aS,7aR)-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3,4-dicarboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 3-O-prop-2-enyl (2S,3S,3aS,7aR)-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3,4-dicarboxylate is sourced from PubChem (CID 101354366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).