4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid

C16H21NO3 — CID 119185589

IUPAC4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
SMILESCC1(C)CCN(C(=O)CCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H21NO3/c1-16(2)9-10-17(11-16)14(18)8-5-12-3-6-13(7-4-12)15(19)20/h3-4,6-7H,5,8-11H2,1-2H3,(H,19,20)
InChIKeyXZYOKUBJAVEOCK-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.58
Rot. Bonds4

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

4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid (PubChem CID 119185589) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
PubChem CID119185589
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
SMILESCC1(C)CCN(C(=O)CCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H21NO3/c1-16(2)9-10-17(11-16)14(18)8-5-12-3-6-13(7-4-12)15(19)20/h3-4,6-7H,5,8-11H2,1-2H3,(H,19,20)
InChIKeyXZYOKUBJAVEOCK-UHFFFAOYSA-N
XLogP2.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 120692021
1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146439
4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185565
3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 107323346
4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 82071036
4-[3-[4-[acetyl(methyl)amino]piperidin-1-yl]-3-oxopropyl]benzoic acid
CID 119182756
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 120807583
1-[3-(4-fluorophenyl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123576
1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 155954520
4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid
CID 129470656
4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid
CID 97324003
1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid
CID 115341439

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid (CID 119185589) is 4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid is CC1(C)CCN(C(=O)CCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid?
The InChIKey is XZYOKUBJAVEOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2)9-10-17(11-16)14(18)8-5-12-3-6-13(7-4-12)15(19)20/h3-4,6-7H,5,8-11H2,1-2H3,(H,19,20).
What are the key properties of 4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid?
4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119185589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).