1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(8-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate

C23H27FN2O6 — CID 90059885

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(8-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](CC(=O)c2c(O)c(C)nc3c(F)cccc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27FN2O6/c1-12-20(28)18(14-7-6-8-15(24)19(14)25-12)17(27)10-13-9-16(21(29)31-5)26(11-13)22(30)32-23(2,3)4/h6-8,13,16,28H,9-11H2,1-5H3/t13-,16-/m0/s1
InChIKeyHBCGCIPAHCOAHC-BBRMVZONSA-N
MW446.48 g/mol
LogP3.76
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(8-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(8-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 90059885) has the molecular formula C23H27FN2O6 and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(8-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(8-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate
PubChem CID90059885
Molecular FormulaC23H27FN2O6
Molecular Weight446.48 g/mol
Exact Mass446.19
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(8-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](CC(=O)c2c(O)c(C)nc3c(F)cccc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27FN2O6/c1-12-20(28)18(14-7-6-8-15(24)19(14)25-12)17(27)10-13-9-16(21(29)31-5)26(11-13)22(30)32-23(2,3)4/h6-8,13,16,28H,9-11H2,1-5H3/t13-,16-/m0/s1
InChIKeyHBCGCIPAHCOAHC-BBRMVZONSA-N
XLogP3.76
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(8-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(8-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate (CID 90059885) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(8-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(8-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(8-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](CC(=O)c2c(O)c(C)nc3c(F)cccc23)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(8-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is HBCGCIPAHCOAHC-BBRMVZONSA-N. The full InChI is InChI=1S/C23H27FN2O6/c1-12-20(28)18(14-7-6-8-15(24)19(14)25-12)17(27)10-13-9-16(21(29)31-5)26(11-13)22(30)32-23(2,3)4/h6-8,13,16,28H,9-11H2,1-5H3/t13-,16-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(8-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(8-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 446.48 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(8-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 90059885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).