4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid

C17H25NO4 — CID 66999625

IUPAC4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid
SMILESCOCCOc1cc(CC2CCN(C(=O)O)CC2)ccc1C
InChIInChI=1S/C17H25NO4/c1-13-3-4-15(12-16(13)22-10-9-21-2)11-14-5-7-18(8-6-14)17(19)20/h3-4,12,14H,5-11H2,1-2H3,(H,19,20)
InChIKeyBTHBRJALMDZMHF-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.95
Rot. Bonds6

About 4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid

4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid (PubChem CID 66999625) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid
PubChem CID66999625
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid
SMILESCOCCOc1cc(CC2CCN(C(=O)O)CC2)ccc1C
InChIInChI=1S/C17H25NO4/c1-13-3-4-15(12-16(13)22-10-9-21-2)11-14-5-7-18(8-6-14)17(19)20/h3-4,12,14H,5-11H2,1-2H3,(H,19,20)
InChIKeyBTHBRJALMDZMHF-UHFFFAOYSA-N
XLogP2.95
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(3-methylphenyl)methyl]piperidine-1-carboxylic acid
CID 69344046
7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
CID 174672494
[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 110289562
[3-(2-methoxyethoxy)-4-methylphenyl]methanol
CID 118408450
[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174672498
4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylic acid
CID 67000077
4-[(6-fluoronaphthalen-2-yl)methyl]piperidine-1-carboxylic acid
CID 118164700
4-[3-(4-methoxycarbonyl-2-methylphenoxy)propyl]piperidine-1-carboxylic acid
CID 141206480
4-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-1-carboxamide
CID 112973670
3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
CID 103177358
1-[5-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-methoxyphenyl]ethanone
CID 143844113
4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid
CID 68501015

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid (CID 66999625) is 4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid is COCCOc1cc(CC2CCN(C(=O)O)CC2)ccc1C.
What is the InChIKey of 4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid?
The InChIKey is BTHBRJALMDZMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-13-3-4-15(12-16(13)22-10-9-21-2)11-14-5-7-18(8-6-14)17(19)20/h3-4,12,14H,5-11H2,1-2H3,(H,19,20).
What are the key properties of 4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid?
4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66999625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).