methyl 2-methyl-3-(3-methylpiperidin-1-yl)butanoate

C12H23NO2 — CID 79406800

IUPACmethyl 2-methyl-3-(3-methylpiperidin-1-yl)butanoate
SMILESCOC(=O)C(C)C(C)N1CCCC(C)C1
InChIInChI=1S/C12H23NO2/c1-9-6-5-7-13(8-9)11(3)10(2)12(14)15-4/h9-11H,5-8H2,1-4H3
InChIKeyXFWXCAGGOSTPSK-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.92
Rot. Bonds3

About methyl 2-methyl-3-(3-methylpiperidin-1-yl)butanoate

methyl 2-methyl-3-(3-methylpiperidin-1-yl)butanoate (PubChem CID 79406800) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl 2-methyl-3-(3-methylpiperidin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(3-methylpiperidin-1-yl)butanoate
PubChem CID79406800
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl 2-methyl-3-(3-methylpiperidin-1-yl)butanoate
SMILESCOC(=O)C(C)C(C)N1CCCC(C)C1
InChIInChI=1S/C12H23NO2/c1-9-6-5-7-13(8-9)11(3)10(2)12(14)15-4/h9-11H,5-8H2,1-4H3
InChIKeyXFWXCAGGOSTPSK-UHFFFAOYSA-N
XLogP1.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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 2-methyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butanoate
CID 79413832
methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoate
CID 115560448
methyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutanoate
CID 112626240
methyl 3-(4-aminopiperidin-1-yl)-2-methylbutanoate
CID 79406986
methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbutanoate
CID 79414057
methyl 2-methyl-3-(4-propan-2-ylpiperidin-1-yl)butanoate
CID 103498157
methyl (2R)-2-methyl-3-[(3S)-3-methylpiperidin-1-yl]propanoate
CID 93035160
ethyl 2-(3-methylpiperidin-1-yl)propanoate
CID 25219169
methyl 2-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]butanoate
CID 79414420
methyl 2-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)butanoate
CID 82862867
(2S)-2-[(3S)-3-methylpiperidin-1-yl]propanoic acid
CID 42307253
methyl 2-[(3S)-3-hydroxypiperidin-1-yl]propanoate
CID 107225880

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(3-methylpiperidin-1-yl)butanoate?
The IUPAC name of methyl 2-methyl-3-(3-methylpiperidin-1-yl)butanoate (CID 79406800) is methyl 2-methyl-3-(3-methylpiperidin-1-yl)butanoate.
What is the SMILES notation for methyl 2-methyl-3-(3-methylpiperidin-1-yl)butanoate?
The canonical SMILES for methyl 2-methyl-3-(3-methylpiperidin-1-yl)butanoate is COC(=O)C(C)C(C)N1CCCC(C)C1.
What is the InChIKey of methyl 2-methyl-3-(3-methylpiperidin-1-yl)butanoate?
The InChIKey is XFWXCAGGOSTPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9-6-5-7-13(8-9)11(3)10(2)12(14)15-4/h9-11H,5-8H2,1-4H3.
What are the key properties of methyl 2-methyl-3-(3-methylpiperidin-1-yl)butanoate?
methyl 2-methyl-3-(3-methylpiperidin-1-yl)butanoate has a molecular weight of 213.32 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(3-methylpiperidin-1-yl)butanoate is sourced from PubChem (CID 79406800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).