2-(1-butyl-4,4-dimethylpiperidin-3-yl)acetic acid

C13H25NO2 — CID 117025523

IUPAC2-(1-butyl-4,4-dimethylpiperidin-3-yl)acetic acid
SMILESCCCCN1CCC(C)(C)C(CC(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-4-5-7-14-8-6-13(2,3)11(10-14)9-12(15)16/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyXYYVMXKYFWXAKJ-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.61
Rot. Bonds5

About 2-(1-butyl-4,4-dimethylpiperidin-3-yl)acetic acid

2-(1-butyl-4,4-dimethylpiperidin-3-yl)acetic acid (PubChem CID 117025523) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(1-butyl-4,4-dimethylpiperidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-butyl-4,4-dimethylpiperidin-3-yl)acetic acid
PubChem CID117025523
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-(1-butyl-4,4-dimethylpiperidin-3-yl)acetic acid
SMILESCCCCN1CCC(C)(C)C(CC(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-4-5-7-14-8-6-13(2,3)11(10-14)9-12(15)16/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyXYYVMXKYFWXAKJ-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,3-dimethyl-1-pentylpiperidin-4-yl)acetic acid
CID 117024642
2-(1-butan-2-yl-4,4-dimethylpiperidin-3-yl)acetic acid
CID 117025525
1-butyl-4-methylpiperidine-4-carboxylic acid
CID 63124911
2-(1-cycloheptyl-4,4-dimethylpiperidin-3-yl)acetic acid
CID 117025539
2-[[(3R)-1-butyl-3-methylpyrrolidin-3-yl]amino]acetic acid
CID 129322928
2-[(1-butyl-3-methylpyrrolidin-3-yl)amino]acetic acid
CID 128964498
(3R,4R)-1-butyl-4-methyl-3-pyrrolidin-1-ylpiperidin-4-ol
CID 87053295
2-(1-decylpiperidin-3-yl)acetic acid
CID 62689590
1-heptyl-4-methylpiperidine-4-carboxylic acid
CID 55176415
2-[1-[3-(dimethylamino)propyl]-3,3-dimethylpiperidin-4-yl]acetic acid
CID 117024633
4,4-difluoro-1-octylpiperidin-3-ol
CID 138581107
2-(2,2-dimethyl-1-propylpyrrolidin-3-yl)acetic acid
CID 117017328

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-4,4-dimethylpiperidin-3-yl)acetic acid?
The IUPAC name of 2-(1-butyl-4,4-dimethylpiperidin-3-yl)acetic acid (CID 117025523) is 2-(1-butyl-4,4-dimethylpiperidin-3-yl)acetic acid.
What is the SMILES notation for 2-(1-butyl-4,4-dimethylpiperidin-3-yl)acetic acid?
The canonical SMILES for 2-(1-butyl-4,4-dimethylpiperidin-3-yl)acetic acid is CCCCN1CCC(C)(C)C(CC(=O)O)C1.
What is the InChIKey of 2-(1-butyl-4,4-dimethylpiperidin-3-yl)acetic acid?
The InChIKey is XYYVMXKYFWXAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-5-7-14-8-6-13(2,3)11(10-14)9-12(15)16/h11H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 2-(1-butyl-4,4-dimethylpiperidin-3-yl)acetic acid?
2-(1-butyl-4,4-dimethylpiperidin-3-yl)acetic acid has a molecular weight of 227.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-4,4-dimethylpiperidin-3-yl)acetic acid is sourced from PubChem (CID 117025523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).