butyl 2-(4,4-dimethylpiperidin-1-yl)acetate

C13H25NO2 — CID 62922575

IUPACbutyl 2-(4,4-dimethylpiperidin-1-yl)acetate
SMILESCCCCOC(=O)CN1CCC(C)(C)CC1
InChIInChI=1S/C13H25NO2/c1-4-5-10-16-12(15)11-14-8-6-13(2,3)7-9-14/h4-11H2,1-3H3
InChIKeyNVJWAZSIFYGLRS-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.45
Rot. Bonds5

About butyl 2-(4,4-dimethylpiperidin-1-yl)acetate

butyl 2-(4,4-dimethylpiperidin-1-yl)acetate (PubChem CID 62922575) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is butyl 2-(4,4-dimethylpiperidin-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(4,4-dimethylpiperidin-1-yl)acetate
PubChem CID62922575
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namebutyl 2-(4,4-dimethylpiperidin-1-yl)acetate
SMILESCCCCOC(=O)CN1CCC(C)(C)CC1
InChIInChI=1S/C13H25NO2/c1-4-5-10-16-12(15)11-14-8-6-13(2,3)7-9-14/h4-11H2,1-3H3
InChIKeyNVJWAZSIFYGLRS-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(4-hydroxy-4-methylpiperidin-1-yl)acetate
CID 80702994
butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 23113355
butyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate
CID 63610425
butyl 2-(4-cyclopentylpiperazin-1-yl)acetate
CID 55024857
butyl 2-(3,3-difluoroazetidin-1-yl)acetate
CID 71244409
butyl 2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetate
CID 134055061
butyl 2-(4-butan-2-ylpiperazin-1-yl)acetate
CID 62775211
butyl 2-(3-methylpiperidin-1-yl)acetate
CID 60683573
butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate
CID 66392719
butyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate
CID 86869708
butyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)acetate
CID 55159559
butyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetate
CID 103936769

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4,4-dimethylpiperidin-1-yl)acetate?
The IUPAC name of butyl 2-(4,4-dimethylpiperidin-1-yl)acetate (CID 62922575) is butyl 2-(4,4-dimethylpiperidin-1-yl)acetate.
What is the SMILES notation for butyl 2-(4,4-dimethylpiperidin-1-yl)acetate?
The canonical SMILES for butyl 2-(4,4-dimethylpiperidin-1-yl)acetate is CCCCOC(=O)CN1CCC(C)(C)CC1.
What is the InChIKey of butyl 2-(4,4-dimethylpiperidin-1-yl)acetate?
The InChIKey is NVJWAZSIFYGLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-5-10-16-12(15)11-14-8-6-13(2,3)7-9-14/h4-11H2,1-3H3.
What are the key properties of butyl 2-(4,4-dimethylpiperidin-1-yl)acetate?
butyl 2-(4,4-dimethylpiperidin-1-yl)acetate has a molecular weight of 227.35 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4,4-dimethylpiperidin-1-yl)acetate is sourced from PubChem (CID 62922575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).