(1-methylpiperidin-4-yl)methyl 2,2-dimethylbutanoate

C13H25NO2 — CID 58545342

IUPAC(1-methylpiperidin-4-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCN(C)CC1
InChIInChI=1S/C13H25NO2/c1-5-13(2,3)12(15)16-10-11-6-8-14(4)9-7-11/h11H,5-10H2,1-4H3
InChIKeyAFOGOLWPNQGPHJ-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.31
Rot. Bonds4

About (1-methylpiperidin-4-yl)methyl 2,2-dimethylbutanoate

(1-methylpiperidin-4-yl)methyl 2,2-dimethylbutanoate (PubChem CID 58545342) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)methyl 2,2-dimethylbutanoate
PubChem CID58545342
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(1-methylpiperidin-4-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCN(C)CC1
InChIInChI=1S/C13H25NO2/c1-5-13(2,3)12(15)16-10-11-6-8-14(4)9-7-11/h11H,5-10H2,1-4H3
InChIKeyAFOGOLWPNQGPHJ-UHFFFAOYSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-methylpiperidine-4-carboxylate
CID 11062856
Methyl 1-Methyl-4-piperidinecarboxylate
CID 3616844
N-[18F]Fluoroethylpiperidin-4ylmethyl acetate
CID 46172914
[1-(2-Fluoroethyl)piperidin-4-yl]methyl butanoate
CID 10105300
[1-(2-Fluoroethyl)piperidin-4-yl]methyl acetate
CID 11820197
Ethyl 1-azabicyclo(2.2.2)octane-4-carboxylate
CID 573424
Ethyl 4-(piperidin-1-yl)butanoate
CID 14044356
Ethyl 1-acetylpiperidine-4-carboxylate
CID 690430
Ethyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
CID 670003
4-Ethyl 1-methyl piperidine-1,4-dicarboxylate
CID 16641058
Valeric acid, 2,2-dimethyl-, 3-piperidinopropyl ester, hydrochloride
CID 217269
Piperidinium, 1,1-dimethyl-4-(hydroxymethyl)-, iodide, acetate
CID 3038581

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (1-methylpiperidin-4-yl)methyl 2,2-dimethylbutanoate (CID 58545342) is (1-methylpiperidin-4-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (1-methylpiperidin-4-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (1-methylpiperidin-4-yl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CCN(C)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is AFOGOLWPNQGPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-13(2,3)12(15)16-10-11-6-8-14(4)9-7-11/h11H,5-10H2,1-4H3.
What are the key properties of (1-methylpiperidin-4-yl)methyl 2,2-dimethylbutanoate?
(1-methylpiperidin-4-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 227.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58545342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).