4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid

C13H17NO3 — CID 103356398

IUPAC4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid
SMILESCc1cc(N2CCC(C)(O)C2)ccc1C(=O)O
InChIInChI=1S/C13H17NO3/c1-9-7-10(3-4-11(9)12(15)16)14-6-5-13(2,17)8-14/h3-4,7,17H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyRZUHUXUPZKLOCA-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.65
Rot. Bonds2

About 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid

4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid (PubChem CID 103356398) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid
PubChem CID103356398
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid
SMILESCc1cc(N2CCC(C)(O)C2)ccc1C(=O)O
InChIInChI=1S/C13H17NO3/c1-9-7-10(3-4-11(9)12(15)16)14-6-5-13(2,17)8-14/h3-4,7,17H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyRZUHUXUPZKLOCA-UHFFFAOYSA-N
XLogP1.65
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid?
The IUPAC name of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid (CID 103356398) is 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid?
The canonical SMILES for 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid is Cc1cc(N2CCC(C)(O)C2)ccc1C(=O)O.
What is the InChIKey of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid?
The InChIKey is RZUHUXUPZKLOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-7-10(3-4-11(9)12(15)16)14-6-5-13(2,17)8-14/h3-4,7,17H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid?
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid is sourced from PubChem (CID 103356398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).