1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate

C17H23FN2O4 — CID 66848140

IUPAC1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](c2cncc(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23FN2O4/c1-5-23-15(21)14-7-6-13(11-8-12(18)10-19-9-11)20(14)16(22)24-17(2,3)4/h8-10,13-14H,5-7H2,1-4H3/t13-,14+/m1/s1
InChIKeyVOGSBZXXPGXHBG-KGLIPLIRSA-N
MW338.38 g/mol
LogP3.22
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 66848140) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate
PubChem CID66848140
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](c2cncc(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23FN2O4/c1-5-23-15(21)14-7-6-13(11-8-12(18)10-19-9-11)20(14)16(22)24-17(2,3)4/h8-10,13-14H,5-7H2,1-4H3/t13-,14+/m1/s1
InChIKeyVOGSBZXXPGXHBG-KGLIPLIRSA-N
XLogP3.22
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.22
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-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate (CID 66848140) is 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1CC[C@H](c2cncc(F)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is VOGSBZXXPGXHBG-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-5-23-15(21)14-7-6-13(11-8-12(18)10-19-9-11)20(14)16(22)24-17(2,3)4/h8-10,13-14H,5-7H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 338.38 g/mol, XLogP of 3.22, 3 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-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66848140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).