ethyl 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoate

C15H20FNO3 — CID 67974918

IUPACethyl 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoate
SMILESCCOC(=O)c1cccc(OCCN2CC[C@@H](F)C2)c1
InChIInChI=1S/C15H20FNO3/c1-2-19-15(18)12-4-3-5-14(10-12)20-9-8-17-7-6-13(16)11-17/h3-5,10,13H,2,6-9,11H2,1H3/t13-/m1/s1
InChIKeyMNBUDDBIPCTKJC-CYBMUJFWSA-N
MW281.33 g/mol
LogP2.29
Rot. Bonds6

About ethyl 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoate

ethyl 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoate (PubChem CID 67974918) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is ethyl 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoate
PubChem CID67974918
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Nameethyl 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoate
SMILESCCOC(=O)c1cccc(OCCN2CC[C@@H](F)C2)c1
InChIInChI=1S/C15H20FNO3/c1-2-19-15(18)12-4-3-5-14(10-12)20-9-8-17-7-6-13(16)11-17/h3-5,10,13H,2,6-9,11H2,1H3/t13-/m1/s1
InChIKeyMNBUDDBIPCTKJC-CYBMUJFWSA-N
XLogP2.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoate?
The IUPAC name of ethyl 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoate (CID 67974918) is ethyl 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoate.
What is the SMILES notation for ethyl 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoate?
The canonical SMILES for ethyl 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoate is CCOC(=O)c1cccc(OCCN2CC[C@@H](F)C2)c1.
What is the InChIKey of ethyl 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoate?
The InChIKey is MNBUDDBIPCTKJC-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-2-19-15(18)12-4-3-5-14(10-12)20-9-8-17-7-6-13(16)11-17/h3-5,10,13H,2,6-9,11H2,1H3/t13-/m1/s1.
What are the key properties of ethyl 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoate?
ethyl 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoate has a molecular weight of 281.33 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoate is sourced from PubChem (CID 67974918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).