7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate

C15H24FNO5 — CID 137487130

IUPAC7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
SMILESCOC(=O)C1C2OCCC(F)C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24FNO5/c1-15(2,3)22-14(19)17-8-9-7-10(16)5-6-21-12(9)11(17)13(18)20-4/h9-12H,5-8H2,1-4H3/t9-,10?,11?,12?/m0/s1
InChIKeyZUXWCSFHGXJWGY-ZLMIFYAYSA-N
MW317.36 g/mol
LogP1.91
Rot. Bonds1

About 7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate

7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate (PubChem CID 137487130) has the molecular formula C15H24FNO5 and a molecular weight of 317.36 g/mol. Its IUPAC name is 7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
PubChem CID137487130
Molecular FormulaC15H24FNO5
Molecular Weight317.36 g/mol
Exact Mass317.16
IUPAC Name7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
SMILESCOC(=O)C1C2OCCC(F)C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24FNO5/c1-15(2,3)22-14(19)17-8-9-7-10(16)5-6-21-12(9)11(17)13(18)20-4/h9-12H,5-8H2,1-4H3/t9-,10?,11?,12?/m0/s1
InChIKeyZUXWCSFHGXJWGY-ZLMIFYAYSA-N
XLogP1.91
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate with MolForge

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Related Compounds

7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
CID 166855846
7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-(3-morpholin-4-ylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
CID 166855848
7-O-tert-butyl 8-O-methyl 4-O-prop-2-enyl (5aS)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-4,7,8-tricarboxylate
CID 137487188
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoropiperidine-1,2-dicarboxylate
CID 154803641
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 162598969
2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440
tert-butyl (4S,5aS,8S,8aR)-4-(3-azidopropyl)-8-(2-hydroxyacetyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
CID 168819895
4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate
CID 155291012
2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate
CID 101100230
1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-5-methylpyrrolidine-1,3-dicarboxylate
CID 18660166
2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 129465524

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate (CID 137487130) is 7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate is COC(=O)C1C2OCCC(F)C[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate?
The InChIKey is ZUXWCSFHGXJWGY-ZLMIFYAYSA-N. The full InChI is InChI=1S/C15H24FNO5/c1-15(2,3)22-14(19)17-8-9-7-10(16)5-6-21-12(9)11(17)13(18)20-4/h9-12H,5-8H2,1-4H3/t9-,10?,11?,12?/m0/s1.
What are the key properties of 7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate?
7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate has a molecular weight of 317.36 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 8-O-methyl (5aS)-4-fluoro-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate is sourced from PubChem (CID 137487130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).