2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetic acid

C13H25NO3 — CID 117024630

IUPAC2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetic acid
SMILESCOCCCN1CCC(CC(=O)O)C(C)(C)C1
InChIInChI=1S/C13H25NO3/c1-13(2)10-14(6-4-8-17-3)7-5-11(13)9-12(15)16/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyHAIHMFPODIGLTI-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.85
Rot. Bonds6

About 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetic acid

2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetic acid (PubChem CID 117024630) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetic acid
PubChem CID117024630
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetic acid
SMILESCOCCCN1CCC(CC(=O)O)C(C)(C)C1
InChIInChI=1S/C13H25NO3/c1-13(2)10-14(6-4-8-17-3)7-5-11(13)9-12(15)16/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyHAIHMFPODIGLTI-UHFFFAOYSA-N
XLogP1.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.85
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

2-(3,3-dimethyl-1-pentylpiperidin-4-yl)acetic acid
CID 117024642
2-[1-[3-(dimethylamino)propyl]-3,3-dimethylpiperidin-4-yl]acetic acid
CID 117024633
2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
CID 117024724
2-[1-(3-methoxypropyl)-3-methylpyrrolidin-3-yl]acetic acid
CID 117013124
1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid
CID 63032422
2-[1-(2-methoxyethyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
CID 117024723
methyl (3R,4S)-4-hydroxy-1-(3-methoxypropyl)piperidine-3-carboxylate
CID 129492978
methyl (3R,4R)-4-hydroxy-1-(3-methoxypropyl)piperidine-3-carboxylate
CID 129492975
2-(1-cyclopropyl-2,2-dimethylpyrrolidin-3-yl)acetic acid
CID 117017329
2-methoxyacetic acid;1-(3-methoxypropyl)piperidine
CID 174749833
1-(4-methoxybutyl)-4-methylpiperidine-4-carboxylic acid
CID 104648450
1-(3-methoxypropyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63152515

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetic acid (CID 117024630) is 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetic acid is COCCCN1CCC(CC(=O)O)C(C)(C)C1.
What is the InChIKey of 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetic acid?
The InChIKey is HAIHMFPODIGLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-13(2)10-14(6-4-8-17-3)7-5-11(13)9-12(15)16/h11H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetic acid?
2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetic acid has a molecular weight of 243.35 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 117024630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).