2-O-tert-butyl 4-O-methyl (2R,4R,5S)-5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate

C17H22FNO4 — CID 67656798

IUPAC2-O-tert-butyl 4-O-methyl (2R,4R,5S)-5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)N[C@@H]1c1ccccc1F
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)13-9-11(15(20)22-4)14(19-13)10-7-5-6-8-12(10)18/h5-8,11,13-14,19H,9H2,1-4H3/t11-,13-,14-/m1/s1
InChIKeyJIAREAPJLNYTHE-MRVWCRGKSA-N
MW323.36 g/mol
LogP2.36
Rot. Bonds3

About 2-O-tert-butyl 4-O-methyl (2R,4R,5S)-5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl (2R,4R,5S)-5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 67656798) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl (2R,4R,5S)-5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl (2R,4R,5S)-5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate
PubChem CID67656798
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name2-O-tert-butyl 4-O-methyl (2R,4R,5S)-5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)N[C@@H]1c1ccccc1F
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)13-9-11(15(20)22-4)14(19-13)10-7-5-6-8-12(10)18/h5-8,11,13-14,19H,9H2,1-4H3/t11-,13-,14-/m1/s1
InChIKeyJIAREAPJLNYTHE-MRVWCRGKSA-N
XLogP2.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl (2R,4R,5S)-5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl (2R,4R,5S)-5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate (CID 67656798) is 2-O-tert-butyl 4-O-methyl (2R,4R,5S)-5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl (2R,4R,5S)-5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl (2R,4R,5S)-5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate is COC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)N[C@@H]1c1ccccc1F.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl (2R,4R,5S)-5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is JIAREAPJLNYTHE-MRVWCRGKSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)13-9-11(15(20)22-4)14(19-13)10-7-5-6-8-12(10)18/h5-8,11,13-14,19H,9H2,1-4H3/t11-,13-,14-/m1/s1.
What are the key properties of 2-O-tert-butyl 4-O-methyl (2R,4R,5S)-5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl (2R,4R,5S)-5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 323.36 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl (2R,4R,5S)-5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 67656798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).