ethyl 3-methyl-2-piperidin-1-ylbut-2-enoate

C12H21NO2 — CID 14613354

IUPACethyl 3-methyl-2-piperidin-1-ylbut-2-enoate
SMILESCCOC(=O)C(=C(C)C)N1CCCCC1
InChIInChI=1S/C12H21NO2/c1-4-15-12(14)11(10(2)3)13-8-6-5-7-9-13/h4-9H2,1-3H3
InChIKeyMPAVOUKQZKRTSH-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.33
Rot. Bonds3

About ethyl 3-methyl-2-piperidin-1-ylbut-2-enoate

ethyl 3-methyl-2-piperidin-1-ylbut-2-enoate (PubChem CID 14613354) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl 3-methyl-2-piperidin-1-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-piperidin-1-ylbut-2-enoate
PubChem CID14613354
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl 3-methyl-2-piperidin-1-ylbut-2-enoate
SMILESCCOC(=O)C(=C(C)C)N1CCCCC1
InChIInChI=1S/C12H21NO2/c1-4-15-12(14)11(10(2)3)13-8-6-5-7-9-13/h4-9H2,1-3H3
InChIKeyMPAVOUKQZKRTSH-UHFFFAOYSA-N
XLogP2.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.33
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

Ethyl 3-morpholino(piperidino)-crotonate
CID 129875197
4-Propan-2-yl-3-propan-2-ylidenemorpholin-2-one
CID 59344740
Ethyl 2-piperidin-1-ylprop-2-enoate
CID 67255414
Ethyl 2-piperidin-1-ylbut-2-enoate
CID 70244637
Methyl 2-(dimethylamino)-2-(1-methylpiperidin-4-ylidene)acetate
CID 144410287
Propyl 2-piperidin-1-ylprop-2-enoate
CID 174591979
Methyl 2-piperidin-1-ylbut-2-enoate
CID 174869197
ethyl (Z)-2-piperidin-1-ylbut-2-enoate
CID 21708762
(1Z)-1-(4-tert-butyl-4-methyl-2-oxomorpholin-4-ium-3-ylidene)ethanolate
CID 54692165
4-[(dimethylamino)methyl]-3-piperidin-1-yl-2H-furan-5-one
CID 85585246
ethyl (Z)-2-methyl-3-morpholin-4-ylbut-2-enoate
CID 102474201

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-piperidin-1-ylbut-2-enoate?
The IUPAC name of ethyl 3-methyl-2-piperidin-1-ylbut-2-enoate (CID 14613354) is ethyl 3-methyl-2-piperidin-1-ylbut-2-enoate.
What is the SMILES notation for ethyl 3-methyl-2-piperidin-1-ylbut-2-enoate?
The canonical SMILES for ethyl 3-methyl-2-piperidin-1-ylbut-2-enoate is CCOC(=O)C(=C(C)C)N1CCCCC1.
What is the InChIKey of ethyl 3-methyl-2-piperidin-1-ylbut-2-enoate?
The InChIKey is MPAVOUKQZKRTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-15-12(14)11(10(2)3)13-8-6-5-7-9-13/h4-9H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-piperidin-1-ylbut-2-enoate?
ethyl 3-methyl-2-piperidin-1-ylbut-2-enoate has a molecular weight of 211.30 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-piperidin-1-ylbut-2-enoate is sourced from PubChem (CID 14613354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).