methyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate

C13H23NO2 — CID 77074603

IUPACmethyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CC(C)CC(C)C1
InChIInChI=1S/C13H23NO2/c1-10-7-11(2)9-14(8-10)6-5-12(3)13(15)16-4/h5,10-11H,6-9H2,1-4H3
InChIKeyHQOXZIITLXHQBR-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.08
Rot. Bonds3

About methyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate

methyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate (PubChem CID 77074603) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate
PubChem CID77074603
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CC(C)CC(C)C1
InChIInChI=1S/C13H23NO2/c1-10-7-11(2)9-14(8-10)6-5-12(3)13(15)16-4/h5,10-11H,6-9H2,1-4H3
InChIKeyHQOXZIITLXHQBR-UHFFFAOYSA-N
XLogP2.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate
CID 77074412
methyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate
CID 103942816
methyl 4-(2,5-dimethylmorpholin-4-yl)-2-methylbut-2-enoate
CID 77074406
methyl 2-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate
CID 77074133
methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate
CID 112683938
methyl 2-methyl-4-[(3-methylcyclopentyl)amino]but-2-enoate
CID 103266901
methyl 2-methyl-4-(4-methylcyclohexyl)oxybut-2-enoate
CID 77074648
2-(3,5-dimethylpiperidin-1-yl)ethyl 2-methylprop-2-enoate
CID 139415965
N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]acetamide
CID 26458271
N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-2-methoxyacetamide
CID 94116441
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide
CID 70842274
methyl (Z)-2-methyl-6-oxohept-2-enoate
CID 11480688

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate (CID 77074603) is methyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate is COC(=O)C(C)=CCN1CC(C)CC(C)C1.
What is the InChIKey of methyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate?
The InChIKey is HQOXZIITLXHQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10-7-11(2)9-14(8-10)6-5-12(3)13(15)16-4/h5,10-11H,6-9H2,1-4H3.
What are the key properties of methyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate?
methyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate has a molecular weight of 225.33 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 77074603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).