1-O-tert-butyl 2-O-methyl (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate

C25H32N2O7 — CID 58091453

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate
SMILESC=Cc1cc2c(O[C@@H]3C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C3)cc(OCC)nc2cc1OC
InChIInChI=1S/C25H32N2O7/c1-8-15-10-17-18(12-20(15)30-6)26-22(32-9-2)13-21(17)33-16-11-19(23(28)31-7)27(14-16)24(29)34-25(3,4)5/h8,10,12-13,16,19H,1,9,11,14H2,2-7H3/t16-,19+/m1/s1
InChIKeyPBUANPTYLVUUTE-APWZRJJASA-N
MW472.54 g/mol
LogP4.21
Rot. Bonds7

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate (PubChem CID 58091453) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate
PubChem CID58091453
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate
SMILESC=Cc1cc2c(O[C@@H]3C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C3)cc(OCC)nc2cc1OC
InChIInChI=1S/C25H32N2O7/c1-8-15-10-17-18(12-20(15)30-6)26-22(32-9-2)13-21(17)33-16-11-19(23(28)31-7)27(14-16)24(29)34-25(3,4)5/h8,10,12-13,16,19H,1,9,11,14H2,2-7H3/t16-,19+/m1/s1
InChIKeyPBUANPTYLVUUTE-APWZRJJASA-N
XLogP4.21
TPSA96.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxylate
CID 59279870
(2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxylic acid;dihydrochloride
CID 68664947
(2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbaldehyde
CID 88990232
1-O-tert-butyl 2-O-methyl 4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate
CID 20773673
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate
CID 178165179
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
CID 90442339
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate
CID 59408866
1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 163557195
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
CID 90442334
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-methoxy-3-propylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
CID 163728796
1-O-tert-butyl 2-O-methyl 4-[(7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate
CID 66929073
1-O-tert-butyl 2-O-methyl 4-(6-methoxy-2-methylquinazolin-4-yl)oxypyrrolidine-1,2-dicarboxylate
CID 23595568

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate (CID 58091453) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate is C=Cc1cc2c(O[C@@H]3C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C3)cc(OCC)nc2cc1OC.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is PBUANPTYLVUUTE-APWZRJJASA-N. The full InChI is InChI=1S/C25H32N2O7/c1-8-15-10-17-18(12-20(15)30-6)26-22(32-9-2)13-21(17)33-16-11-19(23(28)31-7)27(14-16)24(29)34-25(3,4)5/h8,10,12-13,16,19H,1,9,11,14H2,2-7H3/t16-,19+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 472.54 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58091453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).