benzyl (2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]methyl]pyrrolidine-1-carboxylate

C38H38F2N2O9 — CID 66813197

IUPACbenzyl (2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1c(-c2ccc(F)cc2)c(C[C@@H]2CCCN2C(=O)OCc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C38H38F2N2O9/c1-22(43)49-33-21-47-37(36(51-24(3)45)35(33)50-23(2)44)42-32-18-28(40)15-16-30(32)31(34(42)26-11-13-27(39)14-12-26)19-29-10-7-17-41(29)38(46)48-20-25-8-5-4-6-9-25/h4-6,8-9,11-16,18,29,33,35-37H,7,10,17,19-21H2,1-3H3/t29-,33+,35-,36+,37+/m0/s1
InChIKeyMBUHJZQYXCPFRP-TUWRDAKGSA-N
MW704.72 g/mol
LogP6.25
Rot. Bonds9

About benzyl (2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]methyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 66813197) has the molecular formula C38H38F2N2O9 and a molecular weight of 704.72 g/mol. Its IUPAC name is benzyl (2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID66813197
Molecular FormulaC38H38F2N2O9
Molecular Weight704.72 g/mol
Exact Mass704.25
IUPAC Namebenzyl (2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1c(-c2ccc(F)cc2)c(C[C@@H]2CCCN2C(=O)OCc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C38H38F2N2O9/c1-22(43)49-33-21-47-37(36(51-24(3)45)35(33)50-23(2)44)42-32-18-28(40)15-16-30(32)31(34(42)26-11-13-27(39)14-12-26)19-29-10-7-17-41(29)38(46)48-20-25-8-5-4-6-9-25/h4-6,8-9,11-16,18,29,33,35-37H,7,10,17,19-21H2,1-3H3/t29-,33+,35-,36+,37+/m0/s1
InChIKeyMBUHJZQYXCPFRP-TUWRDAKGSA-N
XLogP6.25
TPSA122.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.72
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 66813197) is benzyl (2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]methyl]pyrrolidine-1-carboxylate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1c(-c2ccc(F)cc2)c(C[C@@H]2CCCN2C(=O)OCc2ccccc2)c2ccc(F)cc21.
What is the InChIKey of benzyl (2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is MBUHJZQYXCPFRP-TUWRDAKGSA-N. The full InChI is InChI=1S/C38H38F2N2O9/c1-22(43)49-33-21-47-37(36(51-24(3)45)35(33)50-23(2)44)42-32-18-28(40)15-16-30(32)31(34(42)26-11-13-27(39)14-12-26)19-29-10-7-17-41(29)38(46)48-20-25-8-5-4-6-9-25/h4-6,8-9,11-16,18,29,33,35-37H,7,10,17,19-21H2,1-3H3/t29-,33+,35-,36+,37+/m0/s1.
What are the key properties of benzyl (2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]methyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 704.72 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[6-fluoro-2-(4-fluorophenyl)-1-[(2R,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66813197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).