1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate

C23H28N2O7 — CID 59279908

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate
SMILESC=Cc1cc2c(O[C@@H]3C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C3)cc(=O)[nH]c2cc1OC
InChIInChI=1S/C23H28N2O7/c1-7-13-8-15-16(10-18(13)29-5)24-20(26)11-19(15)31-14-9-17(21(27)30-6)25(12-14)22(28)32-23(2,3)4/h7-8,10-11,14,17H,1,9,12H2,2-6H3,(H,24,26)/t14-,17+/m1/s1
InChIKeyUTZXPGWKRJPEAT-PBHICJAKSA-N
MW444.48 g/mol
LogP3.11
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 59279908) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate
PubChem CID59279908
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate
SMILESC=Cc1cc2c(O[C@@H]3C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C3)cc(=O)[nH]c2cc1OC
InChIInChI=1S/C23H28N2O7/c1-7-13-8-15-16(10-18(13)29-5)24-20(26)11-19(15)31-14-9-17(21(27)30-6)25(12-14)22(28)32-23(2,3)4/h7-8,10-11,14,17H,1,9,12H2,2-6H3,(H,24,26)/t14-,17+/m1/s1
InChIKeyUTZXPGWKRJPEAT-PBHICJAKSA-N
XLogP3.11
TPSA107.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate (CID 59279908) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate is C=Cc1cc2c(O[C@@H]3C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C3)cc(=O)[nH]c2cc1OC.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate?
The InChIKey is UTZXPGWKRJPEAT-PBHICJAKSA-N. The full InChI is InChI=1S/C23H28N2O7/c1-7-13-8-15-16(10-18(13)29-5)24-20(26)11-19(15)31-14-9-17(21(27)30-6)25(12-14)22(28)32-23(2,3)4/h7-8,10-11,14,17H,1,9,12H2,2-6H3,(H,24,26)/t14-,17+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 444.48 g/mol, XLogP of 3.11, 5 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,4R)-4-[(6-ethenyl-7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59279908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).