ethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate

C13H26N2O3 — CID 82776528

IUPACethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate
SMILESCCOC(=O)CC(O)CN(C)C1CCN(C)CC1
InChIInChI=1S/C13H26N2O3/c1-4-18-13(17)9-12(16)10-15(3)11-5-7-14(2)8-6-11/h11-12,16H,4-10H2,1-3H3
InChIKeyOCNJROHESRFUBX-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.33
Rot. Bonds6

About ethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate

ethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate (PubChem CID 82776528) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate
PubChem CID82776528
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nameethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate
SMILESCCOC(=O)CC(O)CN(C)C1CCN(C)CC1
InChIInChI=1S/C13H26N2O3/c1-4-18-13(17)9-12(16)10-15(3)11-5-7-14(2)8-6-11/h11-12,16H,4-10H2,1-3H3
InChIKeyOCNJROHESRFUBX-UHFFFAOYSA-N
XLogP0.33
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoic acid
CID 82776291
ethyl 3-hydroxy-3-(1-methylpiperidin-4-yl)propanoate
CID 12535231
ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate
CID 110465418
ethyl 3-hydroxy-4-[methyl-(2-methyloxolan-3-yl)amino]butanoate
CID 82769885
ethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-hydroxybutanoate
CID 82770373
(2R,3S)-1-N,3-dimethyl-1-N-(1-methylpiperidin-4-yl)pentane-1,2-diamine
CID 28598739
1-[methyl-(1-methylpiperidin-4-yl)amino]-3-(propylamino)propan-2-ol
CID 43165778
methyl 4-hydroxy-5-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanoate
CID 115123565
ethyl 3-hydroxy-4-[2-hydroxyethyl(methyl)amino]butanoate
CID 82778622
ethyl 4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-hydroxybutanoate
CID 82769393
(2S)-1-N-methyl-1-N-(1-methylpiperidin-4-yl)butane-1,2-diamine
CID 7138359
ethyl 1-[3-[methyl-(1-methylpiperidin-4-yl)amino]propanoyl]piperidine-4-carboxylate
CID 110838688

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate?
The IUPAC name of ethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate (CID 82776528) is ethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate is CCOC(=O)CC(O)CN(C)C1CCN(C)CC1.
What is the InChIKey of ethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate?
The InChIKey is OCNJROHESRFUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-18-13(17)9-12(16)10-15(3)11-5-7-14(2)8-6-11/h11-12,16H,4-10H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate?
ethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate has a molecular weight of 258.36 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate is sourced from PubChem (CID 82776528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).