1-O-tert-butyl 2-O-methyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylate

C15H24FNO4 — CID 176835356

IUPAC1-O-tert-butyl 2-O-methyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESC=CCCC1(C(=O)OC)C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24FNO4/c1-6-7-8-15(12(18)20-5)9-11(16)10-17(15)13(19)21-14(2,3)4/h6,11H,1,7-10H2,2-5H3/t11-,15?/m1/s1
InChIKeySGHWSYWMHRAZNS-ZRKZCGFPSA-N
MW301.36 g/mol
LogP2.84
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylate (PubChem CID 176835356) has the molecular formula C15H24FNO4 and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylate
PubChem CID176835356
Molecular FormulaC15H24FNO4
Molecular Weight301.36 g/mol
Exact Mass301.17
IUPAC Name1-O-tert-butyl 2-O-methyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESC=CCCC1(C(=O)OC)C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24FNO4/c1-6-7-8-15(12(18)20-5)9-11(16)10-17(15)13(19)21-14(2,3)4/h6,11H,1,7-10H2,2-5H3/t11-,15?/m1/s1
InChIKeySGHWSYWMHRAZNS-ZRKZCGFPSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.84
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 (4R)-2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylate (CID 176835356) is 1-O-tert-butyl 2-O-methyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylate is C=CCCC1(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 (4R)-2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is SGHWSYWMHRAZNS-ZRKZCGFPSA-N. The full InChI is InChI=1S/C15H24FNO4/c1-6-7-8-15(12(18)20-5)9-11(16)10-17(15)13(19)21-14(2,3)4/h6,11H,1,7-10H2,2-5H3/t11-,15?/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 301.36 g/mol, XLogP of 2.84, 4 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 (4R)-2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 176835356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).