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

C18H25FN2O4 — CID 66848276

IUPAC1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)-2-methylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@]1(C)CC[C@H](c2cncc(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25FN2O4/c1-6-24-15(22)18(5)8-7-14(12-9-13(19)11-20-10-12)21(18)16(23)25-17(2,3)4/h9-11,14H,6-8H2,1-5H3/t14-,18+/m1/s1
InChIKeyPIECFOOTDJBVDW-KDOFPFPSSA-N
MW352.41 g/mol
LogP3.61
Rot. Bonds3

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

1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)-2-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 66848276) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)-2-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)-2-methylpyrrolidine-1,2-dicarboxylate
PubChem CID66848276
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)-2-methylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@]1(C)CC[C@H](c2cncc(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25FN2O4/c1-6-24-15(22)18(5)8-7-14(12-9-13(19)11-20-10-12)21(18)16(23)25-17(2,3)4/h9-11,14H,6-8H2,1-5H3/t14-,18+/m1/s1
InChIKeyPIECFOOTDJBVDW-KDOFPFPSSA-N
XLogP3.61
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.61
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)-2-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)-2-methylpyrrolidine-1,2-dicarboxylate (CID 66848276) is 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)-2-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)-2-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)-2-methylpyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@]1(C)CC[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)-2-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is PIECFOOTDJBVDW-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-6-24-15(22)18(5)8-7-14(12-9-13(19)11-20-10-12)21(18)16(23)25-17(2,3)4/h9-11,14H,6-8H2,1-5H3/t14-,18+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)-2-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(5-fluoro-3-pyridinyl)-2-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 352.41 g/mol, XLogP of 3.61, 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)-2-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66848276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).