methyl 4-(4,4-diethylpiperidin-1-yl)-2-methylbut-2-enoate

C15H27NO2 — CID 77074080

IUPACmethyl 4-(4,4-diethylpiperidin-1-yl)-2-methylbut-2-enoate
SMILESCCC1(CC)CCN(CC=C(C)C(=O)OC)CC1
InChIInChI=1S/C15H27NO2/c1-5-15(6-2)8-11-16(12-9-15)10-7-13(3)14(17)18-4/h7H,5-6,8-12H2,1-4H3
InChIKeyPLRQOPSAUGSIJG-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.01
Rot. Bonds5

About methyl 4-(4,4-diethylpiperidin-1-yl)-2-methylbut-2-enoate

methyl 4-(4,4-diethylpiperidin-1-yl)-2-methylbut-2-enoate (PubChem CID 77074080) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is methyl 4-(4,4-diethylpiperidin-1-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4,4-diethylpiperidin-1-yl)-2-methylbut-2-enoate
PubChem CID77074080
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Namemethyl 4-(4,4-diethylpiperidin-1-yl)-2-methylbut-2-enoate
SMILESCCC1(CC)CCN(CC=C(C)C(=O)OC)CC1
InChIInChI=1S/C15H27NO2/c1-5-15(6-2)8-11-16(12-9-15)10-7-13(3)14(17)18-4/h7H,5-6,8-12H2,1-4H3
InChIKeyPLRQOPSAUGSIJG-UHFFFAOYSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.01
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-(4,4-diethylpiperidin-1-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(4,4-diethylpiperidin-1-yl)-2-methylbut-2-enoate (CID 77074080) is methyl 4-(4,4-diethylpiperidin-1-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(4,4-diethylpiperidin-1-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(4,4-diethylpiperidin-1-yl)-2-methylbut-2-enoate is CCC1(CC)CCN(CC=C(C)C(=O)OC)CC1.
What is the InChIKey of methyl 4-(4,4-diethylpiperidin-1-yl)-2-methylbut-2-enoate?
The InChIKey is PLRQOPSAUGSIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-5-15(6-2)8-11-16(12-9-15)10-7-13(3)14(17)18-4/h7H,5-6,8-12H2,1-4H3.
What are the key properties of methyl 4-(4,4-diethylpiperidin-1-yl)-2-methylbut-2-enoate?
methyl 4-(4,4-diethylpiperidin-1-yl)-2-methylbut-2-enoate has a molecular weight of 253.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4-diethylpiperidin-1-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 77074080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).