ethyl 4-[(4-fluoropyrrolidin-2-yl)methoxy]-3-methoxybenzoate

C15H20FNO4 — CID 23512277

IUPACethyl 4-[(4-fluoropyrrolidin-2-yl)methoxy]-3-methoxybenzoate
SMILESCCOC(=O)c1ccc(OCC2CC(F)CN2)c(OC)c1
InChIInChI=1S/C15H20FNO4/c1-3-20-15(18)10-4-5-13(14(6-10)19-2)21-9-12-7-11(16)8-17-12/h4-6,11-12,17H,3,7-9H2,1-2H3
InChIKeyZTFRINXNNPQJDN-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.95
Rot. Bonds6

About ethyl 4-[(4-fluoropyrrolidin-2-yl)methoxy]-3-methoxybenzoate

ethyl 4-[(4-fluoropyrrolidin-2-yl)methoxy]-3-methoxybenzoate (PubChem CID 23512277) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is ethyl 4-[(4-fluoropyrrolidin-2-yl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Nameethyl 4-[(4-fluoropyrrolidin-2-yl)methoxy]-3-methoxybenzoate
PubChem CID23512277
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Nameethyl 4-[(4-fluoropyrrolidin-2-yl)methoxy]-3-methoxybenzoate
SMILESCCOC(=O)c1ccc(OCC2CC(F)CN2)c(OC)c1
InChIInChI=1S/C15H20FNO4/c1-3-20-15(18)10-4-5-13(14(6-10)19-2)21-9-12-7-11(16)8-17-12/h4-6,11-12,17H,3,7-9H2,1-2H3
InChIKeyZTFRINXNNPQJDN-UHFFFAOYSA-N
XLogP1.95
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
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propyl 4-ethoxy-3-methoxybenzoate
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(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
ethyl 3-methoxy-4-pentanoyloxybenzoate
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ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
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ethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate
CID 144795480
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
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CID 7811763

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-fluoropyrrolidin-2-yl)methoxy]-3-methoxybenzoate?
The IUPAC name of ethyl 4-[(4-fluoropyrrolidin-2-yl)methoxy]-3-methoxybenzoate (CID 23512277) is ethyl 4-[(4-fluoropyrrolidin-2-yl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for ethyl 4-[(4-fluoropyrrolidin-2-yl)methoxy]-3-methoxybenzoate?
The canonical SMILES for ethyl 4-[(4-fluoropyrrolidin-2-yl)methoxy]-3-methoxybenzoate is CCOC(=O)c1ccc(OCC2CC(F)CN2)c(OC)c1.
What is the InChIKey of ethyl 4-[(4-fluoropyrrolidin-2-yl)methoxy]-3-methoxybenzoate?
The InChIKey is ZTFRINXNNPQJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-3-20-15(18)10-4-5-13(14(6-10)19-2)21-9-12-7-11(16)8-17-12/h4-6,11-12,17H,3,7-9H2,1-2H3.
What are the key properties of ethyl 4-[(4-fluoropyrrolidin-2-yl)methoxy]-3-methoxybenzoate?
ethyl 4-[(4-fluoropyrrolidin-2-yl)methoxy]-3-methoxybenzoate has a molecular weight of 297.33 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluoropyrrolidin-2-yl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 23512277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).