2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid

C13H15BrFNO2 — CID 79702647

IUPAC2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C13H15BrFNO2/c14-11-3-10(4-12(15)6-11)8-16-2-1-9(7-16)5-13(17)18/h3-4,6,9H,1-2,5,7-8H2,(H,17,18)
InChIKeyBGGVUDCVWHDNIL-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.88
Rot. Bonds4

About 2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid

2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid (PubChem CID 79702647) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
PubChem CID79702647
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C13H15BrFNO2/c14-11-3-10(4-12(15)6-11)8-16-2-1-9(7-16)5-13(17)18/h3-4,6,9H,1-2,5,7-8H2,(H,17,18)
InChIKeyBGGVUDCVWHDNIL-UHFFFAOYSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid (CID 79702647) is 2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(Cc2cc(F)cc(Br)c2)C1.
What is the InChIKey of 2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is BGGVUDCVWHDNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c14-11-3-10(4-12(15)6-11)8-16-2-1-9(7-16)5-13(17)18/h3-4,6,9H,1-2,5,7-8H2,(H,17,18).
What are the key properties of 2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid?
2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 316.17 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 79702647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).