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

C11H18N2O3 — CID 103728218

IUPACmethyl 4-(3-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC(C(N)=O)C1
InChIInChI=1S/C11H18N2O3/c1-8(11(15)16-2)3-5-13-6-4-9(7-13)10(12)14/h3,9H,4-7H2,1-2H3,(H2,12,14)
InChIKeyULWINSLHHXBJAD-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.09
Rot. Bonds4

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

methyl 4-(3-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate (PubChem CID 103728218) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 4-(3-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(3-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate
PubChem CID103728218
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl 4-(3-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC(C(N)=O)C1
InChIInChI=1S/C11H18N2O3/c1-8(11(15)16-2)3-5-13-6-4-9(7-13)10(12)14/h3,9H,4-7H2,1-2H3,(H2,12,14)
InChIKeyULWINSLHHXBJAD-UHFFFAOYSA-N
XLogP-0.09
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.09
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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Related Compounds

methyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate
CID 118667804
methyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate
CID 129179201
Methyl 2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoate
CID 77074196
Methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate
CID 77074216
Methyl 2-methyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate
CID 77074491
Methyl 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethylbut-2-enoate
CID 77101776
methyl (Z)-4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbut-2-enoate
CID 103239640
Methyl 2-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]but-2-enoate
CID 103239691
Methyl 4-[(4-amino-4-oxobutyl)amino]-2-methylbut-2-enoate
CID 103239776
Methyl 2-methyl-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]but-2-enoate
CID 103243774
Methyl 2-methyl-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate
CID 103250288
Methyl 2-methyl-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoate
CID 103250658

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(3-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate (CID 103728218) is methyl 4-(3-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(3-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(3-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate is COC(=O)C(C)=CCN1CCC(C(N)=O)C1.
What is the InChIKey of methyl 4-(3-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate?
The InChIKey is ULWINSLHHXBJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8(11(15)16-2)3-5-13-6-4-9(7-13)10(12)14/h3,9H,4-7H2,1-2H3,(H2,12,14).
What are the key properties of methyl 4-(3-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate?
methyl 4-(3-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate has a molecular weight of 226.28 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 103728218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).