2-(3,3-difluoropyrrolidin-1-yl)ethyl 3,4-dimethylbenzoate

C15H19F2NO2 — CID 130399849

IUPAC2-(3,3-difluoropyrrolidin-1-yl)ethyl 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCCN2CCC(F)(F)C2)cc1C
InChIInChI=1S/C15H19F2NO2/c1-11-3-4-13(9-12(11)2)14(19)20-8-7-18-6-5-15(16,17)10-18/h3-4,9H,5-8,10H2,1-2H3
InChIKeyCUIVDLIXIXMERY-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.80
Rot. Bonds4

About 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3,4-dimethylbenzoate

2-(3,3-difluoropyrrolidin-1-yl)ethyl 3,4-dimethylbenzoate (PubChem CID 130399849) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3,4-dimethylbenzoate.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)ethyl 3,4-dimethylbenzoate
PubChem CID130399849
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)ethyl 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCCN2CCC(F)(F)C2)cc1C
InChIInChI=1S/C15H19F2NO2/c1-11-3-4-13(9-12(11)2)14(19)20-8-7-18-6-5-15(16,17)10-18/h3-4,9H,5-8,10H2,1-2H3
InChIKeyCUIVDLIXIXMERY-UHFFFAOYSA-N
XLogP2.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3,4-dimethylbenzoate?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3,4-dimethylbenzoate (CID 130399849) is 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3,4-dimethylbenzoate.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3,4-dimethylbenzoate?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCCN2CCC(F)(F)C2)cc1C.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3,4-dimethylbenzoate?
The InChIKey is CUIVDLIXIXMERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-11-3-4-13(9-12(11)2)14(19)20-8-7-18-6-5-15(16,17)10-18/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3,4-dimethylbenzoate?
2-(3,3-difluoropyrrolidin-1-yl)ethyl 3,4-dimethylbenzoate has a molecular weight of 283.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)ethyl 3,4-dimethylbenzoate is sourced from PubChem (CID 130399849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).