1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid

C15H19NO5 — CID 84748632

IUPAC1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(O)c(C(C(=O)O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C15H19NO5/c1-9-4-5-12(17)11(7-9)13(15(20)21)16-6-2-3-10(8-16)14(18)19/h4-5,7,10,13,17H,2-3,6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyFJBHQICOCSBDDT-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.62
Rot. Bonds4

About 1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid

1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 84748632) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID84748632
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(O)c(C(C(=O)O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C15H19NO5/c1-9-4-5-12(17)11(7-9)13(15(20)21)16-6-2-3-10(8-16)14(18)19/h4-5,7,10,13,17H,2-3,6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyFJBHQICOCSBDDT-UHFFFAOYSA-N
XLogP1.62
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[(S)-carboxy(phenyl)methyl]piperidine-3-carboxylic acid
CID 129430805
2-(2-hydroxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanethioamide
CID 84748876
1-[(4-chlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 5032269
1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid
CID 82026423
1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3559410
1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 4303860
1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid
CID 42649452
1-[(2,4-dimethylphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3305516
1-[1-(2-methoxy-5-methylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid
CID 82026424
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 3564402
(3R)-1-(2-fluoro-5-methylbenzoyl)piperidine-3-carboxylic acid
CID 81119715

Frequently Asked Questions

What is the IUPAC name of 1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid (CID 84748632) is 1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid is Cc1ccc(O)c(C(C(=O)O)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is FJBHQICOCSBDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9-4-5-12(17)11(7-9)13(15(20)21)16-6-2-3-10(8-16)14(18)19/h4-5,7,10,13,17H,2-3,6,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid?
1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 84748632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).