3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid

C15H20N2O3 — CID 106318978

IUPAC3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCNC(=O)C1(C)CCN(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H20N2O3/c1-15(14(20)16-2)6-7-17(10-15)9-11-4-3-5-12(8-11)13(18)19/h3-5,8H,6-7,9-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyFMRBMYDJMQYWER-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.34
Rot. Bonds4

About 3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid

3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 106318978) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID106318978
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCNC(=O)C1(C)CCN(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H20N2O3/c1-15(14(20)16-2)6-7-17(10-15)9-11-4-3-5-12(8-11)13(18)19/h3-5,8H,6-7,9-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyFMRBMYDJMQYWER-UHFFFAOYSA-N
XLogP1.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 106318976
3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 122029468
1-[[4-(hydrazinecarbonyl)phenyl]methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106322065
3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride
CID 137332046
1-[(3-bromo-4-methoxyphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150971
5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-3-carboxylic acid
CID 106318966
3-[[(2R)-2-carbamoyl-2-methylmorpholin-4-yl]methyl]benzoic acid
CID 124945933
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid
CID 112747193
1-[(2-hydroxy-3-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151899
1-[[3-(aminomethyl)-5-fluorophenyl]methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317892
5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
CID 106318975

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid (CID 106318978) is 3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid is CNC(=O)C1(C)CCN(Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is FMRBMYDJMQYWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-15(14(20)16-2)6-7-17(10-15)9-11-4-3-5-12(8-11)13(18)19/h3-5,8H,6-7,9-10H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid?
3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 106318978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).