1-O-benzyl 3-O-ethyl 4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate

C16H20FNO4 — CID 67127001

IUPAC1-O-benzyl 3-O-ethyl 4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OCc2ccccc2)CC1CF
InChIInChI=1S/C16H20FNO4/c1-2-21-15(19)14-10-18(9-13(14)8-17)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3
InChIKeyXXEVIIRAXVJLSA-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.40
Rot. Bonds5

About 1-O-benzyl 3-O-ethyl 4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl 4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 67127001) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl 4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl 4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate
PubChem CID67127001
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name1-O-benzyl 3-O-ethyl 4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OCc2ccccc2)CC1CF
InChIInChI=1S/C16H20FNO4/c1-2-21-15(19)14-10-18(9-13(14)8-17)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3
InChIKeyXXEVIIRAXVJLSA-UHFFFAOYSA-N
XLogP2.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.40
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-ethyl 4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl 4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate (CID 67127001) is 1-O-benzyl 3-O-ethyl 4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl 4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl 4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate is CCOC(=O)C1CN(C(=O)OCc2ccccc2)CC1CF.
What is the InChIKey of 1-O-benzyl 3-O-ethyl 4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is XXEVIIRAXVJLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-2-21-15(19)14-10-18(9-13(14)8-17)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3.
What are the key properties of 1-O-benzyl 3-O-ethyl 4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl 4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 309.34 g/mol, XLogP of 2.40, 5 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-ethyl 4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 67127001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).