1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid

C16H23NO3 — CID 43441464

IUPAC1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
SMILESCc1cccc(OCCCN2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H23NO3/c1-13-4-2-5-15(12-13)20-11-3-8-17-9-6-14(7-10-17)16(18)19/h2,4-5,12,14H,3,6-11H2,1H3,(H,18,19)
InChIKeyIMYVMZPADCNHJX-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.56
Rot. Bonds6

About 1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid

1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid (PubChem CID 43441464) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
PubChem CID43441464
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
SMILESCc1cccc(OCCCN2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H23NO3/c1-13-4-2-5-15(12-13)20-11-3-8-17-9-6-14(7-10-17)16(18)19/h2,4-5,12,14H,3,6-11H2,1H3,(H,18,19)
InChIKeyIMYVMZPADCNHJX-UHFFFAOYSA-N
XLogP2.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.56
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

1-[3-(3-methylphenoxy)propyl]piperidin-4-ol
CID 39352208
1-[6-(3-methylphenoxy)hexyl]pyrrolidine
CID 2057335
1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907743
4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid
CID 63721052
4-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 63124737
2-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]ethanol
CID 60669962
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
CID 107072339
[4-methyl-1-[3-(3-methylphenoxy)propyl]piperidin-3-yl]methanamine
CID 114961293
(3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid
CID 124576583
(3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid
CID 93048534

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid (CID 43441464) is 1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid is Cc1cccc(OCCCN2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid?
The InChIKey is IMYVMZPADCNHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-13-4-2-5-15(12-13)20-11-3-8-17-9-6-14(7-10-17)16(18)19/h2,4-5,12,14H,3,6-11H2,1H3,(H,18,19).
What are the key properties of 1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid?
1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 43441464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).