methyl (1R,3S,3aR,4R,7aS)-1-(4-fluorophenyl)-4-(2-methoxyacetyl)oxy-7-oxo-1,2,3,3a,4,7a-hexahydropyrano[3,4-c]pyrrole-3-carboxylate

C18H20FNO7 — CID 72793138

IUPACmethyl (1R,3S,3aR,4R,7aS)-1-(4-fluorophenyl)-4-(2-methoxyacetyl)oxy-7-oxo-1,2,3,3a,4,7a-hexahydropyrano[3,4-c]pyrrole-3-carboxylate
SMILESCOCC(=O)O[C@H]1OCC(=O)[C@H]2[C@@H]1[C@@H](C(=O)OC)N[C@H]2c1ccc(F)cc1
InChIInChI=1S/C18H20FNO7/c1-24-8-12(22)27-18-14-13(11(21)7-26-18)15(20-16(14)17(23)25-2)9-3-5-10(19)6-4-9/h3-6,13-16,18,20H,7-8H2,1-2H3/t13-,14+,15-,16-,18+/m0/s1
InChIKeyIEUSSOHVJLYGLB-ULQWZQFMSA-N
MW381.36 g/mol
LogP0.36
Rot. Bonds5

About methyl (1R,3S,3aR,4R,7aS)-1-(4-fluorophenyl)-4-(2-methoxyacetyl)oxy-7-oxo-1,2,3,3a,4,7a-hexahydropyrano[3,4-c]pyrrole-3-carboxylate

methyl (1R,3S,3aR,4R,7aS)-1-(4-fluorophenyl)-4-(2-methoxyacetyl)oxy-7-oxo-1,2,3,3a,4,7a-hexahydropyrano[3,4-c]pyrrole-3-carboxylate (PubChem CID 72793138) has the molecular formula C18H20FNO7 and a molecular weight of 381.36 g/mol. Its IUPAC name is methyl (1R,3S,3aR,4R,7aS)-1-(4-fluorophenyl)-4-(2-methoxyacetyl)oxy-7-oxo-1,2,3,3a,4,7a-hexahydropyrano[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,3aR,4R,7aS)-1-(4-fluorophenyl)-4-(2-methoxyacetyl)oxy-7-oxo-1,2,3,3a,4,7a-hexahydropyrano[3,4-c]pyrrole-3-carboxylate
PubChem CID72793138
Molecular FormulaC18H20FNO7
Molecular Weight381.36 g/mol
Exact Mass381.12
IUPAC Namemethyl (1R,3S,3aR,4R,7aS)-1-(4-fluorophenyl)-4-(2-methoxyacetyl)oxy-7-oxo-1,2,3,3a,4,7a-hexahydropyrano[3,4-c]pyrrole-3-carboxylate
SMILESCOCC(=O)O[C@H]1OCC(=O)[C@H]2[C@@H]1[C@@H](C(=O)OC)N[C@H]2c1ccc(F)cc1
InChIInChI=1S/C18H20FNO7/c1-24-8-12(22)27-18-14-13(11(21)7-26-18)15(20-16(14)17(23)25-2)9-3-5-10(19)6-4-9/h3-6,13-16,18,20H,7-8H2,1-2H3/t13-,14+,15-,16-,18+/m0/s1
InChIKeyIEUSSOHVJLYGLB-ULQWZQFMSA-N
XLogP0.36
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (1R,3S,3aR,4R,7aS)-1-(4-fluorophenyl)-4-(2-methoxyacetyl)oxy-7-oxo-1,2,3,3a,4,7a-hexahydropyrano[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-(4-fluorophenyl)triazolidine-4-carboxylate
CID 77212993
dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
CID 56656573
methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 54769868
methyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 102039177
methyl (1S,3R,3aS,6aR)-6-oxo-1-phenyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 11414259
N-[(2R,3S)-2-(4-fluorophenyl)-6-oxopiperidin-3-yl]-2-methoxyacetamide
CID 95856843
N-[(2S,3S)-2-(4-fluorophenyl)-6-oxopiperidin-3-yl]-2-methoxyacetamide
CID 95856845
methyl (1S,3R,3aS,6aR)-5-(2-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 54770087
methyl 2-[(2R,4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate
CID 118712100
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379
methyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 134954025
3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate
CID 132559108

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,3aR,4R,7aS)-1-(4-fluorophenyl)-4-(2-methoxyacetyl)oxy-7-oxo-1,2,3,3a,4,7a-hexahydropyrano[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3S,3aR,4R,7aS)-1-(4-fluorophenyl)-4-(2-methoxyacetyl)oxy-7-oxo-1,2,3,3a,4,7a-hexahydropyrano[3,4-c]pyrrole-3-carboxylate (CID 72793138) is methyl (1R,3S,3aR,4R,7aS)-1-(4-fluorophenyl)-4-(2-methoxyacetyl)oxy-7-oxo-1,2,3,3a,4,7a-hexahydropyrano[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,3aR,4R,7aS)-1-(4-fluorophenyl)-4-(2-methoxyacetyl)oxy-7-oxo-1,2,3,3a,4,7a-hexahydropyrano[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3S,3aR,4R,7aS)-1-(4-fluorophenyl)-4-(2-methoxyacetyl)oxy-7-oxo-1,2,3,3a,4,7a-hexahydropyrano[3,4-c]pyrrole-3-carboxylate is COCC(=O)O[C@H]1OCC(=O)[C@H]2[C@@H]1[C@@H](C(=O)OC)N[C@H]2c1ccc(F)cc1.
What is the InChIKey of methyl (1R,3S,3aR,4R,7aS)-1-(4-fluorophenyl)-4-(2-methoxyacetyl)oxy-7-oxo-1,2,3,3a,4,7a-hexahydropyrano[3,4-c]pyrrole-3-carboxylate?
The InChIKey is IEUSSOHVJLYGLB-ULQWZQFMSA-N. The full InChI is InChI=1S/C18H20FNO7/c1-24-8-12(22)27-18-14-13(11(21)7-26-18)15(20-16(14)17(23)25-2)9-3-5-10(19)6-4-9/h3-6,13-16,18,20H,7-8H2,1-2H3/t13-,14+,15-,16-,18+/m0/s1.
What are the key properties of methyl (1R,3S,3aR,4R,7aS)-1-(4-fluorophenyl)-4-(2-methoxyacetyl)oxy-7-oxo-1,2,3,3a,4,7a-hexahydropyrano[3,4-c]pyrrole-3-carboxylate?
methyl (1R,3S,3aR,4R,7aS)-1-(4-fluorophenyl)-4-(2-methoxyacetyl)oxy-7-oxo-1,2,3,3a,4,7a-hexahydropyrano[3,4-c]pyrrole-3-carboxylate has a molecular weight of 381.36 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,3aR,4R,7aS)-1-(4-fluorophenyl)-4-(2-methoxyacetyl)oxy-7-oxo-1,2,3,3a,4,7a-hexahydropyrano[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 72793138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).