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

C12H20N2O3 — CID 77074719

IUPACmethyl 4-(3-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCCC(C(N)=O)C1
InChIInChI=1S/C12H20N2O3/c1-9(12(16)17-2)5-7-14-6-3-4-10(8-14)11(13)15/h5,10H,3-4,6-8H2,1-2H3,(H2,13,15)
InChIKeyDNPZZNKIDRYBOV-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.30
Rot. Bonds4

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

methyl 4-(3-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate (PubChem CID 77074719) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 4-(3-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(3-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate
PubChem CID77074719
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namemethyl 4-(3-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCCC(C(N)=O)C1
InChIInChI=1S/C12H20N2O3/c1-9(12(16)17-2)5-7-14-6-3-4-10(8-14)11(13)15/h5,10H,3-4,6-8H2,1-2H3,(H2,13,15)
InChIKeyDNPZZNKIDRYBOV-UHFFFAOYSA-N
XLogP0.30
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.30
H-Bond Donors ≤ 51
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-(3-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(3-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate (CID 77074719) is methyl 4-(3-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(3-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(3-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate is COC(=O)C(C)=CCN1CCCC(C(N)=O)C1.
What is the InChIKey of methyl 4-(3-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate?
The InChIKey is DNPZZNKIDRYBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-9(12(16)17-2)5-7-14-6-3-4-10(8-14)11(13)15/h5,10H,3-4,6-8H2,1-2H3,(H2,13,15).
What are the key properties of methyl 4-(3-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate?
methyl 4-(3-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-carbamoylpiperidin-1-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 77074719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).