methyl 4-(4,4-dimethylpiperidin-1-yl)-2-ethylbut-2-enoate

C14H25NO2 — CID 77101440

IUPACmethyl 4-(4,4-dimethylpiperidin-1-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCN1CCC(C)(C)CC1)C(=O)OC
InChIInChI=1S/C14H25NO2/c1-5-12(13(16)17-4)6-9-15-10-7-14(2,3)8-11-15/h6H,5,7-11H2,1-4H3
InChIKeyQOMLJAHMEBDXAP-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.62
Rot. Bonds4

About methyl 4-(4,4-dimethylpiperidin-1-yl)-2-ethylbut-2-enoate

methyl 4-(4,4-dimethylpiperidin-1-yl)-2-ethylbut-2-enoate (PubChem CID 77101440) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is methyl 4-(4,4-dimethylpiperidin-1-yl)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4,4-dimethylpiperidin-1-yl)-2-ethylbut-2-enoate
PubChem CID77101440
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Namemethyl 4-(4,4-dimethylpiperidin-1-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCN1CCC(C)(C)CC1)C(=O)OC
InChIInChI=1S/C14H25NO2/c1-5-12(13(16)17-4)6-9-15-10-7-14(2,3)8-11-15/h6H,5,7-11H2,1-4H3
InChIKeyQOMLJAHMEBDXAP-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.62
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 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoate
CID 77101678
Methyl 2-ethyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate
CID 77101901
methyl 3-[(1Z)-buta-1,3-dienyl]-8-iodo-4-methyl-8-azaspiro[4.5]deca-1,3-diene-2-carboxylate
CID 141882837
Ethane;methyl 2-(1-methylpiperidin-4-ylidene)acetate
CID 144029959
methyl (2E,4E)-2-butan-2-yl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]hepta-2,4,6-trienoate
CID 154980310
methyl (2E,4E)-4-(5-azaspiro[2.5]octan-5-ylmethyl)-2-prop-2-enylhepta-2,4,6-trienoate
CID 164148354
methyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-4-carboxylate
CID 193879
methyl (Z)-2-ethyl-4-(4-propylpiperazin-1-yl)but-2-enoate
CID 65821657
Methyl 4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbut-2-enoate
CID 77074063
Methyl 4-(4,4-diethylpiperidin-1-yl)-2-methylbut-2-enoate
CID 77074080
Methyl 4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbut-2-enoate
CID 77074137
Methyl 4-(4,4-dimethylpiperidin-1-yl)-2-methylbut-2-enoate
CID 77074145

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4-dimethylpiperidin-1-yl)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(4,4-dimethylpiperidin-1-yl)-2-ethylbut-2-enoate (CID 77101440) is methyl 4-(4,4-dimethylpiperidin-1-yl)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(4,4-dimethylpiperidin-1-yl)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(4,4-dimethylpiperidin-1-yl)-2-ethylbut-2-enoate is CCC(=CCN1CCC(C)(C)CC1)C(=O)OC.
What is the InChIKey of methyl 4-(4,4-dimethylpiperidin-1-yl)-2-ethylbut-2-enoate?
The InChIKey is QOMLJAHMEBDXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-5-12(13(16)17-4)6-9-15-10-7-14(2,3)8-11-15/h6H,5,7-11H2,1-4H3.
What are the key properties of methyl 4-(4,4-dimethylpiperidin-1-yl)-2-ethylbut-2-enoate?
methyl 4-(4,4-dimethylpiperidin-1-yl)-2-ethylbut-2-enoate has a molecular weight of 239.36 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4-dimethylpiperidin-1-yl)-2-ethylbut-2-enoate is sourced from PubChem (CID 77101440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).