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

C12H23NO2 — CID 117242458

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 Namemethyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate
PubChem CID117242458
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl 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
XLogP1.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate
CID 117242456
methyl 2-amino-3-piperidin-1-ylpropanoate
CID 10988984
methyl 3-(azepan-1-yl)-2-bromopropanoate
CID 81099899
methyl 4,4-dimethyl-2-(piperidin-1-ylmethyl)pentanoate
CID 117242052
methyl 2-(hydroxymethyl)-3-methylbutanoate
CID 11062523
1-(2-methoxy-3-methylbutyl)piperidine
CID 171774550
[(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate
CID 166072024
methyl 2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-3-methylbutanoate
CID 43386372
methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate
CID 63027769
tert-butyl 2-(1-pyrrolidin-1-ylpropan-2-ylamino)propanoate
CID 66337589
methyl 2-methyl-3-(4-silylpiperazin-1-yl)propanoate
CID 154186971
methyl 3-methyl-2-pyrrolidin-1-ylbutanoate
CID 43866498

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).