2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate

C26H33FN2O9 — CID 171351651

IUPAC2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate
SMILESCCCCN1C(=O)C2(c3cc(F)ccc31)[C@@H](C(=O)OCC)[C@H](C(=O)OCC)NC2(CC(=O)OC)C(=O)OC
InChIInChI=1S/C26H33FN2O9/c1-6-9-12-29-17-11-10-15(27)13-16(17)26(23(29)33)19(21(31)37-7-2)20(22(32)38-8-3)28-25(26,24(34)36-5)14-18(30)35-4/h10-11,13,19-20,28H,6-9,12,14H2,1-5H3/t19-,20-,25?,26?/m1/s1
InChIKeyPFBFCZPOJLYHRB-WSQGFLFRSA-N
MW536.55 g/mol
LogP1.40
Rot. Bonds10

About 2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate

2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate (PubChem CID 171351651) has the molecular formula C26H33FN2O9 and a molecular weight of 536.55 g/mol. Its IUPAC name is 2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate.

Molecular Properties

Compound Name2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate
PubChem CID171351651
Molecular FormulaC26H33FN2O9
Molecular Weight536.55 g/mol
Exact Mass536.22
IUPAC Name2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate
SMILESCCCCN1C(=O)C2(c3cc(F)ccc31)[C@@H](C(=O)OCC)[C@H](C(=O)OCC)NC2(CC(=O)OC)C(=O)OC
InChIInChI=1S/C26H33FN2O9/c1-6-9-12-29-17-11-10-15(27)13-16(17)26(23(29)33)19(21(31)37-7-2)20(22(32)38-8-3)28-25(26,24(34)36-5)14-18(30)35-4/h10-11,13,19-20,28H,6-9,12,14H2,1-5H3/t19-,20-,25?,26?/m1/s1
InChIKeyPFBFCZPOJLYHRB-WSQGFLFRSA-N
XLogP1.40
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate?
The IUPAC name of 2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate (CID 171351651) is 2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate.
What is the SMILES notation for 2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate?
The canonical SMILES for 2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate is CCCCN1C(=O)C2(c3cc(F)ccc31)[C@@H](C(=O)OCC)[C@H](C(=O)OCC)NC2(CC(=O)OC)C(=O)OC.
What is the InChIKey of 2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate?
The InChIKey is PFBFCZPOJLYHRB-WSQGFLFRSA-N. The full InChI is InChI=1S/C26H33FN2O9/c1-6-9-12-29-17-11-10-15(27)13-16(17)26(23(29)33)19(21(31)37-7-2)20(22(32)38-8-3)28-25(26,24(34)36-5)14-18(30)35-4/h10-11,13,19-20,28H,6-9,12,14H2,1-5H3/t19-,20-,25?,26?/m1/s1.
What are the key properties of 2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate?
2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate has a molecular weight of 536.55 g/mol, XLogP of 1.40, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate is sourced from PubChem (CID 171351651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).