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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(2-Oxo-pyrrolidin-1-yl)-ethoxy]-benzoic acid
CID 6498770
4-(2-(Pyrrolidin-1-yl)ethoxy)benzaldehyde
CID 976844
Pribecaine
CID 3050427
2-(Diethylamino)ethyl 3-methoxybenzoate hydrochloride
CID 2912849
1-Methyl-4-piperidinyl 3-methoxybenzoate hydrochloride
CID 2947435
(1-Methylpiperidin-3-yl) 3-methoxybenzoate;hydrochloride
CID 6603181
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-methoxybenzoate
CID 11425842
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(difluoromethoxy)benzoate
CID 4452906
3-(Dimethylamino)propyl 3-methoxybenzoate hydrochloride
CID 2913040
1-(Pyrrolidin-1-YL)propan-2-YL 3-methoxybenzoate hydrochloride
CID 6603399
6-(2-Pyrrolidin-1-ylethoxy)chromen-4-one
CID 141317764
1-{3-[2-(Dimethylamino)ethoxy]phenyl}ethan-1-one
CID 24708922

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).