1-O-tert-butyl 2-O-methyl (2R,3S,4R)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate

C14H22FNO5 — CID 155793200

IUPAC1-O-tert-butyl 2-O-methyl (2R,3S,4R)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@@]1(F)[C@H](O)CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C14H22FNO5/c1-6-7-14(15)9(17)8-16(10(14)11(18)20-5)12(19)21-13(2,3)4/h6,9-10,17H,1,7-8H2,2-5H3/t9-,10-,14-/m1/s1
InChIKeyFJGKBIHARNNKBQ-GPCCPHFNSA-N
MW303.33 g/mol
LogP1.42
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2R,3S,4R)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,3S,4R)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 155793200) has the molecular formula C14H22FNO5 and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,3S,4R)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,3S,4R)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID155793200
Molecular FormulaC14H22FNO5
Molecular Weight303.33 g/mol
Exact Mass303.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,3S,4R)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@@]1(F)[C@H](O)CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C14H22FNO5/c1-6-7-14(15)9(17)8-16(10(14)11(18)20-5)12(19)21-13(2,3)4/h6,9-10,17H,1,7-8H2,2-5H3/t9-,10-,14-/m1/s1
InChIKeyFJGKBIHARNNKBQ-GPCCPHFNSA-N
XLogP1.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,3S,4R)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,3S,4R)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 155793200) is 1-O-tert-butyl 2-O-methyl (2R,3S,4R)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,3S,4R)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,3S,4R)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@@]1(F)[C@H](O)CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,3S,4R)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is FJGKBIHARNNKBQ-GPCCPHFNSA-N. The full InChI is InChI=1S/C14H22FNO5/c1-6-7-14(15)9(17)8-16(10(14)11(18)20-5)12(19)21-13(2,3)4/h6,9-10,17H,1,7-8H2,2-5H3/t9-,10-,14-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,3S,4R)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,3S,4R)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 303.33 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,3S,4R)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 155793200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).