ethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate

C13H25NO3 — CID 114502131

IUPACethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C1(O)CCNCC1C
InChIInChI=1S/C13H25NO3/c1-5-17-12(15)11(9(2)3)13(16)6-7-14-8-10(13)4/h9-11,14,16H,5-8H2,1-4H3
InChIKeyBSEWKTPGYCEGGH-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.18
Rot. Bonds4

About ethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate

ethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate (PubChem CID 114502131) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate
PubChem CID114502131
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C1(O)CCNCC1C
InChIInChI=1S/C13H25NO3/c1-5-17-12(15)11(9(2)3)13(16)6-7-14-8-10(13)4/h9-11,14,16H,5-8H2,1-4H3
InChIKeyBSEWKTPGYCEGGH-UHFFFAOYSA-N
XLogP1.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-methylpiperidine-3-carboxylate
CID 122163264
Tert-butyl 3-(methoxymethyl)piperidine-3-carboxylate
CID 132351057
3-Ethoxycarbonyl-2,5-dimethyl-piperidin-4-ol
CID 129819379
2-(Piperidin-4-YL)butanoic acid
CID 20274365
Methyl (3R,4S)-4-hydroxypiperidine-3-carboxylate
CID 54008430
Methyl 4-hydroxypiperidine-3-carboxylate
CID 13125087
3-Butoxy-2-(3-fluoropiperidin-4-yl)-3-oxopropanoic acid
CID 69704206
Tert-butyl 2,5-difluoro-4-hydroxypiperidine-3-carboxylate
CID 175496839
ethyl 2-[(3S,4R)-3-methylpiperidin-4-yl]acetate
CID 10679095
ethyl 2-[(3S,4S)-3-methylpiperidin-4-yl]acetate
CID 92982084
5-Trimethyl-4-ethoxycarbonylmethyl-4-hydroxypiperidine
CID 129790627
4-Hydroxy-2,5-dimethylnipecotic acid
CID 129813061

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate (CID 114502131) is ethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate is CCOC(=O)C(C(C)C)C1(O)CCNCC1C.
What is the InChIKey of ethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate?
The InChIKey is BSEWKTPGYCEGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-17-12(15)11(9(2)3)13(16)6-7-14-8-10(13)4/h9-11,14,16H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate?
ethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate has a molecular weight of 243.35 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)-3-methylbutanoate is sourced from PubChem (CID 114502131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).