methyl 4-(3-ethylpiperidin-1-yl)-2-methylbut-2-enoate

C13H23NO2 — CID 77074519

IUPACmethyl 4-(3-ethylpiperidin-1-yl)-2-methylbut-2-enoate
SMILESCCC1CCCN(CC=C(C)C(=O)OC)C1
InChIInChI=1S/C13H23NO2/c1-4-12-6-5-8-14(10-12)9-7-11(2)13(15)16-3/h7,12H,4-6,8-10H2,1-3H3
InChIKeyQMKIFEBTRQWHMT-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.23
Rot. Bonds4

About methyl 4-(3-ethylpiperidin-1-yl)-2-methylbut-2-enoate

methyl 4-(3-ethylpiperidin-1-yl)-2-methylbut-2-enoate (PubChem CID 77074519) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl 4-(3-ethylpiperidin-1-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(3-ethylpiperidin-1-yl)-2-methylbut-2-enoate
PubChem CID77074519
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl 4-(3-ethylpiperidin-1-yl)-2-methylbut-2-enoate
SMILESCCC1CCCN(CC=C(C)C(=O)OC)C1
InChIInChI=1S/C13H23NO2/c1-4-12-6-5-8-14(10-12)9-7-11(2)13(15)16-3/h7,12H,4-6,8-10H2,1-3H3
InChIKeyQMKIFEBTRQWHMT-UHFFFAOYSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-ethylpiperidin-1-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(3-ethylpiperidin-1-yl)-2-methylbut-2-enoate (CID 77074519) is methyl 4-(3-ethylpiperidin-1-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(3-ethylpiperidin-1-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(3-ethylpiperidin-1-yl)-2-methylbut-2-enoate is CCC1CCCN(CC=C(C)C(=O)OC)C1.
What is the InChIKey of methyl 4-(3-ethylpiperidin-1-yl)-2-methylbut-2-enoate?
The InChIKey is QMKIFEBTRQWHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-12-6-5-8-14(10-12)9-7-11(2)13(15)16-3/h7,12H,4-6,8-10H2,1-3H3.
What are the key properties of methyl 4-(3-ethylpiperidin-1-yl)-2-methylbut-2-enoate?
methyl 4-(3-ethylpiperidin-1-yl)-2-methylbut-2-enoate has a molecular weight of 225.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-ethylpiperidin-1-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 77074519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).