4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid

C13H17NO2 — CID 22730553

IUPAC4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid
SMILESCC1(C)CCN(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C13H17NO2/c1-13(2)7-8-14(9-13)11-5-3-10(4-6-11)12(15)16/h3-6H,7-9H2,1-2H3,(H,15,16)
InChIKeyKFKIEJWFAOYELQ-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.62
Rot. Bonds2

About 4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid

4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid (PubChem CID 22730553) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid
PubChem CID22730553
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid
SMILESCC1(C)CCN(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C13H17NO2/c1-13(2)7-8-14(9-13)11-5-3-10(4-6-11)12(15)16/h3-6H,7-9H2,1-2H3,(H,15,16)
InChIKeyKFKIEJWFAOYELQ-UHFFFAOYSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid (CID 22730553) is 4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid is CC1(C)CCN(c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid?
The InChIKey is KFKIEJWFAOYELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2)7-8-14(9-13)11-5-3-10(4-6-11)12(15)16/h3-6H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid?
4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 22730553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).