1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate

C23H27FN2O6 — CID 90059873

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(6-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)nc3ccc(F)cc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27FN2O6/c1-12-20(28)19(15-10-14(24)6-7-16(15)25-12)18(27)9-13-8-17(21(29)31-5)26(11-13)22(30)32-23(2,3)4/h6-7,10,13,17,28H,8-9,11H2,1-5H3/t13-,17-/m0/s1
InChIKeyLWHBIHDGNOBGGM-GUYCJALGSA-N
MW446.48 g/mol
LogP3.76
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 90059873) 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-(6-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-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate
PubChem CID90059873
Molecular FormulaC23H27FN2O6
Molecular Weight446.48 g/mol
Exact Mass446.19
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(6-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)nc3ccc(F)cc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27FN2O6/c1-12-20(28)19(15-10-14(24)6-7-16(15)25-12)18(27)9-13-8-17(21(29)31-5)26(11-13)22(30)32-23(2,3)4/h6-7,10,13,17,28H,8-9,11H2,1-5H3/t13-,17-/m0/s1
InChIKeyLWHBIHDGNOBGGM-GUYCJALGSA-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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Related Compounds

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
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 58303419
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 67396545
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2761972
1-O-tert-butyl 2-O-methyl 4-(2-aminoethyl)pyrrolidine-1,2-dicarboxylate
CID 118308470
1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 163557195
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(fluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 163225322
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 161191437
1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate
CID 170958286

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(6-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-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate (CID 90059873) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(6-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-(6-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-(6-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)nc3ccc(F)cc23)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is LWHBIHDGNOBGGM-GUYCJALGSA-N. The full InChI is InChI=1S/C23H27FN2O6/c1-12-20(28)19(15-10-14(24)6-7-16(15)25-12)18(27)9-13-8-17(21(29)31-5)26(11-13)22(30)32-23(2,3)4/h6-7,10,13,17,28H,8-9,11H2,1-5H3/t13-,17-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(6-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-(6-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 90059873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).