(3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid

C17H25NO3 — CID 93048534

IUPAC(3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid
SMILESCc1cc(C)cc(OCCCN2CCC[C@H](C(=O)O)C2)c1
InChIInChI=1S/C17H25NO3/c1-13-9-14(2)11-16(10-13)21-8-4-7-18-6-3-5-15(12-18)17(19)20/h9-11,15H,3-8,12H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyKGDQUECLIQGYEH-HNNXBMFYSA-N
MW291.39 g/mol
LogP2.87
Rot. Bonds6

About (3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid

(3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid (PubChem CID 93048534) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid
PubChem CID93048534
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid
SMILESCc1cc(C)cc(OCCCN2CCC[C@H](C(=O)O)C2)c1
InChIInChI=1S/C17H25NO3/c1-13-9-14(2)11-16(10-13)21-8-4-7-18-6-3-5-15(12-18)17(19)20/h9-11,15H,3-8,12H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyKGDQUECLIQGYEH-HNNXBMFYSA-N
XLogP2.87
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 ≤ 52.87
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

(3R)-1-(4-phenoxybutyl)piperidine-3-carboxylic acid;hydrochloride
CID 67723520
1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid
CID 175890294
1-[3-(3,5-dimethylphenoxy)propyl]-3-methylpiperidin-4-ol
CID 114681512
(3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 51518691
1-[2-(4-amino-3-methylphenoxy)ethyl]piperidine-3-carboxylic acid
CID 82162790
(3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid
CID 124682029
1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 43441464
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440742
(3S)-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 27440266
1-(2-propoxyethyl)piperidine-3-carboxylic acid
CID 106454575
1-[2-(4-methylphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255457
[1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanamine
CID 62063241

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid (CID 93048534) is (3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid is Cc1cc(C)cc(OCCCN2CCC[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid?
The InChIKey is KGDQUECLIQGYEH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-9-14(2)11-16(10-13)21-8-4-7-18-6-3-5-15(12-18)17(19)20/h9-11,15H,3-8,12H2,1-2H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid?
(3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 93048534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).