Methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate

Name: Methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₂₃NO₂ — CID 117242458

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate

SMILESCOC(=O)C(CN1CCCCC1)C(C)C

InChIInChI=1S/C12H23NO2/c1-10(2)11(12(14)15-3)9-13-7-5-4-6-8-13/h10-11H,4-9H2,1-3H3

InChIKeyXMYMHIILBHETJN-UHFFFAOYSA-N

MW213.32 g/mol

LogP1.92

Rot. Bonds4

About Methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate

Methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate (PubChem CID 117242458) has the molecular formula C₁₂H₂₃NO₂ and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate.

Molecular Properties

Compound Name	Methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate
PubChem CID	117242458
Molecular Formula	C₁₂H₂₃NO₂
Molecular Weight	213.32 g/mol
Exact Mass	213.17
IUPAC Name	methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate
SMILES	COC(=O)C(CN1CCCCC1)C(C)C
InChI	InChI=1S/C12H23NO2/c1-10(2)11(12(14)15-3)9-13-7-5-4-6-8-13/h10-11H,4-9H2,1-3H3
InChIKey	XMYMHIILBHETJN-UHFFFAOYSA-N
XLogP	1.92
TPSA	29.54 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	15
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	213.32
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate?

The IUPAC name of Methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate (CID 117242458) is methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate.

What is the SMILES notation for Methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate?

The canonical SMILES for Methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate is COC(=O)C(CN1CCCCC1)C(C)C.

What is the InChIKey of Methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate?

The InChIKey is XMYMHIILBHETJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10(2)11(12(14)15-3)9-13-7-5-4-6-8-13/h10-11H,4-9H2,1-3H3.

What are the key properties of Methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate?

Methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate has a molecular weight of 213.32 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate is sourced from PubChem (CID 117242458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 117242458 — identifiers, structure, computed properties (public domain)

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