5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid

C15H22N2O3 — CID 65339321

IUPAC5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCC(N(C)C)C2)cc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-16(2)12-6-7-17(10-12)9-11-4-5-14(20-3)13(8-11)15(18)19/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,18,19)
InChIKeyXBEXPWVEXUWWAA-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.53
Rot. Bonds5

About 5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid

5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid (PubChem CID 65339321) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
PubChem CID65339321
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCC(N(C)C)C2)cc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-16(2)12-6-7-17(10-12)9-11-4-5-14(20-3)13(8-11)15(18)19/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,18,19)
InChIKeyXBEXPWVEXUWWAA-UHFFFAOYSA-N
XLogP1.53
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065803
5-[[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 99941724
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide
CID 65339067
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid
CID 77090885
2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride
CID 171385032
4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 56718829
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
CID 90269710
(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 97314808
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
1-[(3-bromo-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 60969227
2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99951683

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid (CID 65339321) is 5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid is COc1ccc(CN2CCC(N(C)C)C2)cc1C(=O)O.
What is the InChIKey of 5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is XBEXPWVEXUWWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-16(2)12-6-7-17(10-12)9-11-4-5-14(20-3)13(8-11)15(18)19/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,18,19).
What are the key properties of 5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid?
5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 65339321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).