3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid

C17H25NO3 — CID 107072339

IUPAC3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
SMILESCc1cccc(OCCCN2CCCC(C)C2C(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-13-6-3-8-15(12-13)21-11-5-10-18-9-4-7-14(2)16(18)17(19)20/h3,6,8,12,14,16H,4-5,7,9-11H2,1-2H3,(H,19,20)
InChIKeyHLRWQUVLZLCYGB-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.95
Rot. Bonds6

About 3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid

3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid (PubChem CID 107072339) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
PubChem CID107072339
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
SMILESCc1cccc(OCCCN2CCCC(C)C2C(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-13-6-3-8-15(12-13)21-11-5-10-18-9-4-7-14(2)16(18)17(19)20/h3,6,8,12,14,16H,4-5,7,9-11H2,1-2H3,(H,19,20)
InChIKeyHLRWQUVLZLCYGB-UHFFFAOYSA-N
XLogP2.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
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

3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 107072281
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 63067439
1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde
CID 62654960
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 43441464
3-[1-[3-(3-methylphenoxy)propyl]pyrrolidin-2-yl]propan-1-ol
CID 62467990
4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid
CID 63721052
[1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate
CID 19803901
1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid
CID 70325304
1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119908573
1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119355758
2-[2-[2-(3-methylphenoxy)ethyl]pyrrolidin-1-yl]ethanamine
CID 112518629

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid (CID 107072339) is 3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid is Cc1cccc(OCCCN2CCCC(C)C2C(=O)O)c1.
What is the InChIKey of 3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid?
The InChIKey is HLRWQUVLZLCYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-6-3-8-15(12-13)21-11-5-10-18-9-4-7-14(2)16(18)17(19)20/h3,6,8,12,14,16H,4-5,7,9-11H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid?
3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid has a molecular weight of 291.39 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 3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 107072339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).