benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate

C16H19F2NO4 — CID 163297662

IUPACbenzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(F)(F)C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H19F2NO4/c1-2-22-14(20)16(17,18)13-8-9-19(10-13)15(21)23-11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyZYHRMAMJYNQFGA-UHFFFAOYSA-N
MW327.33 g/mol
LogP2.84
Rot. Bonds5

About benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate

benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate (PubChem CID 163297662) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate
PubChem CID163297662
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Namebenzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(F)(F)C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H19F2NO4/c1-2-22-14(20)16(17,18)13-8-9-19(10-13)15(21)23-11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyZYHRMAMJYNQFGA-UHFFFAOYSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate (CID 163297662) is benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate is CCOC(=O)C(F)(F)C1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZYHRMAMJYNQFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-2-22-14(20)16(17,18)13-8-9-19(10-13)15(21)23-11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3.
What are the key properties of benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate?
benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate has a molecular weight of 327.33 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 163297662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).