methyl 2-methyl-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoate

C12H20N2O3 — CID 77074956

IUPACmethyl 2-methyl-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoate
SMILESCNC(=O)C1CCCN1CC=C(C)C(=O)OC
InChIInChI=1S/C12H20N2O3/c1-9(12(16)17-3)6-8-14-7-4-5-10(14)11(15)13-2/h6,10H,4-5,7-8H2,1-3H3,(H,13,15)
InChIKeyYESZTKKWODVFGD-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.32
Rot. Bonds4

About methyl 2-methyl-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoate

methyl 2-methyl-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoate (PubChem CID 77074956) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 2-methyl-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoate
PubChem CID77074956
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namemethyl 2-methyl-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoate
SMILESCNC(=O)C1CCCN1CC=C(C)C(=O)OC
InChIInChI=1S/C12H20N2O3/c1-9(12(16)17-3)6-8-14-7-4-5-10(14)11(15)13-2/h6,10H,4-5,7-8H2,1-3H3,(H,13,15)
InChIKeyYESZTKKWODVFGD-UHFFFAOYSA-N
XLogP0.32
TPSA58.64 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 ≤ 50.32
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 2-methyl-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoate (CID 77074956) is methyl 2-methyl-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoate is CNC(=O)C1CCCN1CC=C(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoate?
The InChIKey is YESZTKKWODVFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-9(12(16)17-3)6-8-14-7-4-5-10(14)11(15)13-2/h6,10H,4-5,7-8H2,1-3H3,(H,13,15).
What are the key properties of methyl 2-methyl-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoate?
methyl 2-methyl-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoate is sourced from PubChem (CID 77074956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).