3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoic acid

C13H16FNO3 — CID 67974870

IUPAC3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN2CC[C@@H](F)C2)c1
InChIInChI=1S/C13H16FNO3/c14-11-4-5-15(9-11)6-7-18-12-3-1-2-10(8-12)13(16)17/h1-3,8,11H,4-7,9H2,(H,16,17)/t11-/m1/s1
InChIKeyMCOCTVZNPVOIMQ-LLVKDONJSA-N
MW253.27 g/mol
LogP1.81
Rot. Bonds5

About 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoic acid

3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoic acid (PubChem CID 67974870) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoic acid
PubChem CID67974870
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN2CC[C@@H](F)C2)c1
InChIInChI=1S/C13H16FNO3/c14-11-4-5-15(9-11)6-7-18-12-3-1-2-10(8-12)13(16)17/h1-3,8,11H,4-7,9H2,(H,16,17)/t11-/m1/s1
InChIKeyMCOCTVZNPVOIMQ-LLVKDONJSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoic acid (CID 67974870) is 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoic acid is O=C(O)c1cccc(OCCN2CC[C@@H](F)C2)c1.
What is the InChIKey of 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoic acid?
The InChIKey is MCOCTVZNPVOIMQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-11-4-5-15(9-11)6-7-18-12-3-1-2-10(8-12)13(16)17/h1-3,8,11H,4-7,9H2,(H,16,17)/t11-/m1/s1.
What are the key properties of 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoic acid?
3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 67974870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).