2-ethyl-2-[(3-methylpiperidin-1-yl)methyl]butanoic acid

C13H25NO2 — CID 62271358

IUPAC2-ethyl-2-[(3-methylpiperidin-1-yl)methyl]butanoic acid
SMILESCCC(CC)(CN1CCCC(C)C1)C(=O)O
InChIInChI=1S/C13H25NO2/c1-4-13(5-2,12(15)16)10-14-8-6-7-11(3)9-14/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyBULULCUQRDCJLC-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.61
Rot. Bonds5

About 2-ethyl-2-[(3-methylpiperidin-1-yl)methyl]butanoic acid

2-ethyl-2-[(3-methylpiperidin-1-yl)methyl]butanoic acid (PubChem CID 62271358) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-ethyl-2-[(3-methylpiperidin-1-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(3-methylpiperidin-1-yl)methyl]butanoic acid
PubChem CID62271358
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-ethyl-2-[(3-methylpiperidin-1-yl)methyl]butanoic acid
SMILESCCC(CC)(CN1CCCC(C)C1)C(=O)O
InChIInChI=1S/C13H25NO2/c1-4-13(5-2,12(15)16)10-14-8-6-7-11(3)9-14/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyBULULCUQRDCJLC-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid
CID 81200453
2-[(4,4-dimethylazepan-1-yl)methyl]-2-ethylbutanoic acid
CID 65281921
2-methyl-3-(3-methylpiperidin-1-yl)-2-phenylpropanoic acid
CID 62271359
2-(3-methylpiperidin-1-yl)acetic acid;hydrochloride
CID 46735976
1-(3-methylpiperidin-1-yl)butan-2-one
CID 62039923
2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid
CID 62931841
3-[(3R)-3-methylpiperidin-1-yl]propanoic acid
CID 7258528
2,2-dimethyl-3-(3-methylpyrrolidin-1-yl)propanoic acid
CID 62270133
ethane;1-ethyl-3-methylpiperidine
CID 91361629
2-amino-2-methyl-3-(3-methylpiperidin-1-yl)propan-1-ol
CID 64798655
2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-ethylbutanoic acid
CID 62270681
2,2-dimethyl-3-(3-methylpiperidin-1-yl)propan-1-amine
CID 62262995

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(3-methylpiperidin-1-yl)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(3-methylpiperidin-1-yl)methyl]butanoic acid (CID 62271358) is 2-ethyl-2-[(3-methylpiperidin-1-yl)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(3-methylpiperidin-1-yl)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(3-methylpiperidin-1-yl)methyl]butanoic acid is CCC(CC)(CN1CCCC(C)C1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(3-methylpiperidin-1-yl)methyl]butanoic acid?
The InChIKey is BULULCUQRDCJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-13(5-2,12(15)16)10-14-8-6-7-11(3)9-14/h11H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 2-ethyl-2-[(3-methylpiperidin-1-yl)methyl]butanoic acid?
2-ethyl-2-[(3-methylpiperidin-1-yl)methyl]butanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(3-methylpiperidin-1-yl)methyl]butanoic acid is sourced from PubChem (CID 62271358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).