1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate

C24H28FNO5 — CID 59468947

IUPAC1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H28FNO5/c1-24(2,3)31-23(28)26-20(13-14-21(26)22(27)29-4)16-9-11-18(12-10-16)30-15-17-7-5-6-8-19(17)25/h5-12,20-21H,13-15H2,1-4H3/t20-,21+/m1/s1
InChIKeyBQGSLQMYRQAHCL-RTWAWAEBSA-N
MW429.49 g/mol
LogP5.02
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 59468947) has the molecular formula C24H28FNO5 and a molecular weight of 429.49 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate
PubChem CID59468947
Molecular FormulaC24H28FNO5
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H28FNO5/c1-24(2,3)31-23(28)26-20(13-14-21(26)22(27)29-4)16-9-11-18(12-10-16)30-15-17-7-5-6-8-19(17)25/h5-12,20-21H,13-15H2,1-4H3/t20-,21+/m1/s1
InChIKeyBQGSLQMYRQAHCL-RTWAWAEBSA-N
XLogP5.02
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate (CID 59468947) is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is BQGSLQMYRQAHCL-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H28FNO5/c1-24(2,3)31-23(28)26-20(13-14-21(26)22(27)29-4)16-9-11-18(12-10-16)30-15-17-7-5-6-8-19(17)25/h5-12,20-21H,13-15H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 429.49 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59468947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).