methyl (Z)-2-methyl-4-[3-(methylcarbamoyl)piperidin-1-yl]but-2-enoate

C13H22N2O3 — CID 113249834

IUPACmethyl (Z)-2-methyl-4-[3-(methylcarbamoyl)piperidin-1-yl]but-2-enoate
SMILESCNC(=O)C1CCCN(C/C=C(/C)C(=O)OC)C1
InChIInChI=1S/C13H22N2O3/c1-10(13(17)18-3)6-8-15-7-4-5-11(9-15)12(16)14-2/h6,11H,4-5,7-9H2,1-3H3,(H,14,16)/b10-6-
InChIKeyDISHHKYFLLTUQP-POHAHGRESA-N
MW254.33 g/mol
LogP0.56
Rot. Bonds4

About methyl (Z)-2-methyl-4-[3-(methylcarbamoyl)piperidin-1-yl]but-2-enoate

methyl (Z)-2-methyl-4-[3-(methylcarbamoyl)piperidin-1-yl]but-2-enoate (PubChem CID 113249834) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl (Z)-2-methyl-4-[3-(methylcarbamoyl)piperidin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methyl-4-[3-(methylcarbamoyl)piperidin-1-yl]but-2-enoate
PubChem CID113249834
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namemethyl (Z)-2-methyl-4-[3-(methylcarbamoyl)piperidin-1-yl]but-2-enoate
SMILESCNC(=O)C1CCCN(C/C=C(/C)C(=O)OC)C1
InChIInChI=1S/C13H22N2O3/c1-10(13(17)18-3)6-8-15-7-4-5-11(9-15)12(16)14-2/h6,11H,4-5,7-9H2,1-3H3,(H,14,16)/b10-6-
InChIKeyDISHHKYFLLTUQP-POHAHGRESA-N
XLogP0.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.56
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 (Z)-2-methyl-4-[3-(methylcarbamoyl)piperidin-1-yl]but-2-enoate?
The IUPAC name of methyl (Z)-2-methyl-4-[3-(methylcarbamoyl)piperidin-1-yl]but-2-enoate (CID 113249834) is methyl (Z)-2-methyl-4-[3-(methylcarbamoyl)piperidin-1-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-methyl-4-[3-(methylcarbamoyl)piperidin-1-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-2-methyl-4-[3-(methylcarbamoyl)piperidin-1-yl]but-2-enoate is CNC(=O)C1CCCN(C/C=C(/C)C(=O)OC)C1.
What is the InChIKey of methyl (Z)-2-methyl-4-[3-(methylcarbamoyl)piperidin-1-yl]but-2-enoate?
The InChIKey is DISHHKYFLLTUQP-POHAHGRESA-N. The full InChI is InChI=1S/C13H22N2O3/c1-10(13(17)18-3)6-8-15-7-4-5-11(9-15)12(16)14-2/h6,11H,4-5,7-9H2,1-3H3,(H,14,16)/b10-6-.
What are the key properties of methyl (Z)-2-methyl-4-[3-(methylcarbamoyl)piperidin-1-yl]but-2-enoate?
methyl (Z)-2-methyl-4-[3-(methylcarbamoyl)piperidin-1-yl]but-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methyl-4-[3-(methylcarbamoyl)piperidin-1-yl]but-2-enoate is sourced from PubChem (CID 113249834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).