methyl 2-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate

C14H24N2O3 — CID 77074133

IUPACmethyl 2-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC(N2CCOCC2)C1
InChIInChI=1S/C14H24N2O3/c1-12(14(17)18-2)3-5-15-6-4-13(11-15)16-7-9-19-10-8-16/h3,13H,4-11H2,1-2H3
InChIKeyPITUXEJVUOKHOP-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.51
Rot. Bonds4

About methyl 2-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate

methyl 2-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate (PubChem CID 77074133) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is methyl 2-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate
PubChem CID77074133
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Namemethyl 2-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC(N2CCOCC2)C1
InChIInChI=1S/C14H24N2O3/c1-12(14(17)18-2)3-5-15-6-4-13(11-15)16-7-9-19-10-8-16/h3,13H,4-11H2,1-2H3
InChIKeyPITUXEJVUOKHOP-UHFFFAOYSA-N
XLogP0.51
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate (CID 77074133) is methyl 2-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate is COC(=O)C(C)=CCN1CCC(N2CCOCC2)C1.
What is the InChIKey of methyl 2-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate?
The InChIKey is PITUXEJVUOKHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-12(14(17)18-2)3-5-15-6-4-13(11-15)16-7-9-19-10-8-16/h3,13H,4-11H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate?
methyl 2-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate has a molecular weight of 268.36 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate is sourced from PubChem (CID 77074133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).