4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid

C13H17NO2 — CID 63219460

IUPAC4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid
SMILESCC1(C)CCCN1c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO2/c1-13(2)8-3-9-14(13)11-6-4-10(5-7-11)12(15)16/h4-7H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyPMKBDUUDRUFUTE-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.76
Rot. Bonds2

About 4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid

4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid (PubChem CID 63219460) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid
PubChem CID63219460
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid
SMILESCC1(C)CCCN1c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO2/c1-13(2)8-3-9-14(13)11-6-4-10(5-7-11)12(15)16/h4-7H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyPMKBDUUDRUFUTE-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 55220247
1-[2-amino-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone
CID 104528829
1-[2-amino-5-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone
CID 113433026
4-(4,4-dimethylpiperidin-1-yl)benzoic acid
CID 11535980
3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid
CID 82783897
4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane
CID 143852634
4-amino-3-(2,2-dimethylpyrrolidin-1-yl)benzamide
CID 63356660
4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185565
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid
CID 91305743
2-(2,2-dimethylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553924
4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid
CID 63219556

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid (CID 63219460) is 4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid is CC1(C)CCCN1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid?
The InChIKey is PMKBDUUDRUFUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2)8-3-9-14(13)11-6-4-10(5-7-11)12(15)16/h4-7H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of 4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid?
4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 63219460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).