methyl N-[1-(2-methylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate

C11H18N2O3 — CID 123388903

IUPACmethyl N-[1-(2-methylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate
SMILESC=CC(NC(=O)OC)C(=O)N1CCCC1C
InChIInChI=1S/C11H18N2O3/c1-4-9(12-11(15)16-3)10(14)13-7-5-6-8(13)2/h4,8-9H,1,5-7H2,2-3H3,(H,12,15)
InChIKeyWNFBQQIAQIIEGX-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.91
Rot. Bonds3

About methyl N-[1-(2-methylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate

methyl N-[1-(2-methylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate (PubChem CID 123388903) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl N-[1-(2-methylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(2-methylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate
PubChem CID123388903
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl N-[1-(2-methylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate
SMILESC=CC(NC(=O)OC)C(=O)N1CCCC1C
InChIInChI=1S/C11H18N2O3/c1-4-9(12-11(15)16-3)10(14)13-7-5-6-8(13)2/h4,8-9H,1,5-7H2,2-3H3,(H,12,15)
InChIKeyWNFBQQIAQIIEGX-UHFFFAOYSA-N
XLogP0.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(2-methylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate?
The IUPAC name of methyl N-[1-(2-methylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate (CID 123388903) is methyl N-[1-(2-methylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-(2-methylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate?
The canonical SMILES for methyl N-[1-(2-methylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate is C=CC(NC(=O)OC)C(=O)N1CCCC1C.
What is the InChIKey of methyl N-[1-(2-methylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate?
The InChIKey is WNFBQQIAQIIEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-9(12-11(15)16-3)10(14)13-7-5-6-8(13)2/h4,8-9H,1,5-7H2,2-3H3,(H,12,15).
What are the key properties of methyl N-[1-(2-methylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate?
methyl N-[1-(2-methylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate has a molecular weight of 226.28 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(2-methylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate is sourced from PubChem (CID 123388903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).