1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate

C41H38FNO9 — CID 132584805

IUPAC1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate
SMILESCCOC(=O)[C@@H]1C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C[C@H](CC(=O)OC)[C@@]12C(=O)N(Cc1ccccc1)c1c(F)cccc12
InChIInChI=1S/C41H38FNO9/c1-3-50-36(45)35-40(38(47)51-25-28-16-9-5-10-17-28,39(48)52-26-29-18-11-6-12-19-29)23-30(22-33(44)49-2)41(35)31-20-13-21-32(42)34(31)43(37(41)46)24-27-14-7-4-8-15-27/h4-21,30,35H,3,22-26H2,1-2H3/t30-,35+,41-/m0/s1
InChIKeyRUQKQUIBUSABPM-OEGIOAKWSA-N
MW707.75 g/mol
LogP5.85
Rot. Bonds12

About 1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate

1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate (PubChem CID 132584805) has the molecular formula C41H38FNO9 and a molecular weight of 707.75 g/mol. Its IUPAC name is 1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate
PubChem CID132584805
Molecular FormulaC41H38FNO9
Molecular Weight707.75 g/mol
Exact Mass707.25
IUPAC Name1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate
SMILESCCOC(=O)[C@@H]1C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C[C@H](CC(=O)OC)[C@@]12C(=O)N(Cc1ccccc1)c1c(F)cccc12
InChIInChI=1S/C41H38FNO9/c1-3-50-36(45)35-40(38(47)51-25-28-16-9-5-10-17-28,39(48)52-26-29-18-11-6-12-19-29)23-30(22-33(44)49-2)41(35)31-20-13-21-32(42)34(31)43(37(41)46)24-27-14-7-4-8-15-27/h4-21,30,35H,3,22-26H2,1-2H3/t30-,35+,41-/m0/s1
InChIKeyRUQKQUIBUSABPM-OEGIOAKWSA-N
XLogP5.85
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.75
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate with MolForge

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Related Compounds

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ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
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3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
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ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate?
The IUPAC name of 1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate (CID 132584805) is 1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate?
The canonical SMILES for 1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate is CCOC(=O)[C@@H]1C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C[C@H](CC(=O)OC)[C@@]12C(=O)N(Cc1ccccc1)c1c(F)cccc12.
What is the InChIKey of 1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate?
The InChIKey is RUQKQUIBUSABPM-OEGIOAKWSA-N. The full InChI is InChI=1S/C41H38FNO9/c1-3-50-36(45)35-40(38(47)51-25-28-16-9-5-10-17-28,39(48)52-26-29-18-11-6-12-19-29)23-30(22-33(44)49-2)41(35)31-20-13-21-32(42)34(31)43(37(41)46)24-27-14-7-4-8-15-27/h4-21,30,35H,3,22-26H2,1-2H3/t30-,35+,41-/m0/s1.
What are the key properties of 1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate?
1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate has a molecular weight of 707.75 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate is sourced from PubChem (CID 132584805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).