4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid

C15H20N2O5 — CID 56718829

IUPAC4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
SMILESCOc1ccc(CN2CCN(C)C(C(=O)O)C2)cc1C(=O)O
InChIInChI=1S/C15H20N2O5/c1-16-5-6-17(9-12(16)15(20)21)8-10-3-4-13(22-2)11(7-10)14(18)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLUZHAVGDVRUAAA-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.59
Rot. Bonds5

About 4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid

4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid (PubChem CID 56718829) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
PubChem CID56718829
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
SMILESCOc1ccc(CN2CCN(C)C(C(=O)O)C2)cc1C(=O)O
InChIInChI=1S/C15H20N2O5/c1-16-5-6-17(9-12(16)15(20)21)8-10-3-4-13(22-2)11(7-10)14(18)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLUZHAVGDVRUAAA-UHFFFAOYSA-N
XLogP0.59
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 65339321
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
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
5-[[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 99941724
(4S)-8-[(3-carboxy-4-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97190433
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride
CID 171385032
2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99951683
(2R)-4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 95226205
5-[[2-[cyclopropyl(hydroxy)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]-2-methoxybenzoic acid
CID 91766747
5-ethyl-2-methoxybenzoic acid
CID 20721149
1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazine-2-carboxylic acid
CID 91839442

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid?
The IUPAC name of 4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid (CID 56718829) is 4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for 4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid?
The canonical SMILES for 4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid is COc1ccc(CN2CCN(C)C(C(=O)O)C2)cc1C(=O)O.
What is the InChIKey of 4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid?
The InChIKey is LUZHAVGDVRUAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-16-5-6-17(9-12(16)15(20)21)8-10-3-4-13(22-2)11(7-10)14(18)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid?
4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 56718829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).