methyl 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-methylbut-2-enoate

C14H26N2O2 — CID 77074954

IUPACmethyl 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC(CN(C)C)CC1
InChIInChI=1S/C14H26N2O2/c1-12(14(17)18-4)5-8-16-9-6-13(7-10-16)11-15(2)3/h5,13H,6-11H2,1-4H3
InChIKeyCKORMLNSJFSERH-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.38
Rot. Bonds5

About methyl 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-methylbut-2-enoate

methyl 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-methylbut-2-enoate (PubChem CID 77074954) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is methyl 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-methylbut-2-enoate
PubChem CID77074954
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Namemethyl 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC(CN(C)C)CC1
InChIInChI=1S/C14H26N2O2/c1-12(14(17)18-4)5-8-16-9-6-13(7-10-16)11-15(2)3/h5,13H,6-11H2,1-4H3
InChIKeyCKORMLNSJFSERH-UHFFFAOYSA-N
XLogP1.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(dimethylamino)methyl]piperidin-1-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-methylbut-2-enoate (CID 77074954) is methyl 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-methylbut-2-enoate is COC(=O)C(C)=CCN1CCC(CN(C)C)CC1.
What is the InChIKey of methyl 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-methylbut-2-enoate?
The InChIKey is CKORMLNSJFSERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-12(14(17)18-4)5-8-16-9-6-13(7-10-16)11-15(2)3/h5,13H,6-11H2,1-4H3.
What are the key properties of methyl 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-methylbut-2-enoate?
methyl 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-methylbut-2-enoate has a molecular weight of 254.37 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 77074954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).