ethyl 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoate

C15H19F2NO3 — CID 67974069

IUPACethyl 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoate
SMILESCCOC(=O)c1cccc(OCCN2CCC(F)(F)C2)c1
InChIInChI=1S/C15H19F2NO3/c1-2-20-14(19)12-4-3-5-13(10-12)21-9-8-18-7-6-15(16,17)11-18/h3-5,10H,2,6-9,11H2,1H3
InChIKeyWRAXVMRZDNXNLQ-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.58
Rot. Bonds6

About ethyl 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoate

ethyl 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoate (PubChem CID 67974069) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is ethyl 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoate
PubChem CID67974069
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Nameethyl 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoate
SMILESCCOC(=O)c1cccc(OCCN2CCC(F)(F)C2)c1
InChIInChI=1S/C15H19F2NO3/c1-2-20-14(19)12-4-3-5-13(10-12)21-9-8-18-7-6-15(16,17)11-18/h3-5,10H,2,6-9,11H2,1H3
InChIKeyWRAXVMRZDNXNLQ-UHFFFAOYSA-N
XLogP2.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoate?
The IUPAC name of ethyl 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoate (CID 67974069) is ethyl 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoate.
What is the SMILES notation for ethyl 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoate?
The canonical SMILES for ethyl 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoate is CCOC(=O)c1cccc(OCCN2CCC(F)(F)C2)c1.
What is the InChIKey of ethyl 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoate?
The InChIKey is WRAXVMRZDNXNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-2-20-14(19)12-4-3-5-13(10-12)21-9-8-18-7-6-15(16,17)11-18/h3-5,10H,2,6-9,11H2,1H3.
What are the key properties of ethyl 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoate?
ethyl 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoate has a molecular weight of 299.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoate is sourced from PubChem (CID 67974069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).