3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid

C12H13F2NO3 — CID 103356443

IUPAC3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid
SMILESCC1(O)CCN(c2c(F)cc(C(=O)O)cc2F)C1
InChIInChI=1S/C12H13F2NO3/c1-12(18)2-3-15(6-12)10-8(13)4-7(11(16)17)5-9(10)14/h4-5,18H,2-3,6H2,1H3,(H,16,17)
InChIKeyLBKSUXXAWMKTRU-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.62
Rot. Bonds2

About 3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid

3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid (PubChem CID 103356443) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid
PubChem CID103356443
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid
SMILESCC1(O)CCN(c2c(F)cc(C(=O)O)cc2F)C1
InChIInChI=1S/C12H13F2NO3/c1-12(18)2-3-15(6-12)10-8(13)4-7(11(16)17)5-9(10)14/h4-5,18H,2-3,6H2,1H3,(H,16,17)
InChIKeyLBKSUXXAWMKTRU-UHFFFAOYSA-N
XLogP1.62
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid (CID 103356443) is 3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid is CC1(O)CCN(c2c(F)cc(C(=O)O)cc2F)C1.
What is the InChIKey of 3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid?
The InChIKey is LBKSUXXAWMKTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-12(18)2-3-15(6-12)10-8(13)4-7(11(16)17)5-9(10)14/h4-5,18H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid?
3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid has a molecular weight of 257.24 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 103356443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).