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

C11H18N2O3 — CID 77074613

IUPACmethyl 4-(2-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCCC1C(N)=O
InChIInChI=1S/C11H18N2O3/c1-8(11(15)16-2)5-7-13-6-3-4-9(13)10(12)14/h5,9H,3-4,6-7H2,1-2H3,(H2,12,14)
InChIKeyZOKHLVDUXPZAFA-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.06
Rot. Bonds4

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

methyl 4-(2-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate (PubChem CID 77074613) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 4-(2-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate
PubChem CID77074613
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl 4-(2-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCCC1C(N)=O
InChIInChI=1S/C11H18N2O3/c1-8(11(15)16-2)5-7-13-6-3-4-9(13)10(12)14/h5,9H,3-4,6-7H2,1-2H3,(H2,12,14)
InChIKeyZOKHLVDUXPZAFA-UHFFFAOYSA-N
XLogP0.06
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 ≤ 50.06
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-(2-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(2-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate (CID 77074613) is methyl 4-(2-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(2-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(2-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate is COC(=O)C(C)=CCN1CCCC1C(N)=O.
What is the InChIKey of methyl 4-(2-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate?
The InChIKey is ZOKHLVDUXPZAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8(11(15)16-2)5-7-13-6-3-4-9(13)10(12)14/h5,9H,3-4,6-7H2,1-2H3,(H2,12,14).
What are the key properties of methyl 4-(2-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate?
methyl 4-(2-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate has a molecular weight of 226.28 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 77074613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).