1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate

C15H18FNO4 — CID 67034734

IUPAC1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1CC(CF)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H18FNO4/c1-20-14(18)12-7-13(8-16)17(9-12)15(19)21-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3
InChIKeyZIJCFAXTJJCMFI-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.16
Rot. Bonds4

About 1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 67034734) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate
PubChem CID67034734
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1CC(CF)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H18FNO4/c1-20-14(18)12-7-13(8-16)17(9-12)15(19)21-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3
InChIKeyZIJCFAXTJJCMFI-UHFFFAOYSA-N
XLogP2.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate (CID 67034734) is 1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate is COC(=O)C1CC(CF)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is ZIJCFAXTJJCMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-20-14(18)12-7-13(8-16)17(9-12)15(19)21-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3.
What are the key properties of 1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 295.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 67034734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).