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

C14H22FNO4 — CID 68679444

IUPAC1-O-tert-butyl 2-O-methyl (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@]1(C(=O)OC)C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO4/c1-6-7-14(11(17)19-5)8-10(15)9-16(14)12(18)20-13(2,3)4/h6,10H,1,7-9H2,2-5H3/t10-,14+/m0/s1
InChIKeyJYIOWBHDMWZMNQ-IINYFYTJSA-N
MW287.33 g/mol
LogP2.45
Rot. Bonds3

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

1-O-tert-butyl 2-O-methyl (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 68679444) has the molecular formula C14H22FNO4 and a molecular weight of 287.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID68679444
Molecular FormulaC14H22FNO4
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@]1(C(=O)OC)C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO4/c1-6-7-14(11(17)19-5)8-10(15)9-16(14)12(18)20-13(2,3)4/h6,10H,1,7-9H2,2-5H3/t10-,14+/m0/s1
InChIKeyJYIOWBHDMWZMNQ-IINYFYTJSA-N
XLogP2.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 68679444) is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@]1(C(=O)OC)C[C@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is JYIOWBHDMWZMNQ-IINYFYTJSA-N. The full InChI is InChI=1S/C14H22FNO4/c1-6-7-14(11(17)19-5)8-10(15)9-16(14)12(18)20-13(2,3)4/h6,10H,1,7-9H2,2-5H3/t10-,14+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 287.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 68679444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).