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

C12H18N2O3 — CID 123300863

IUPACmethyl N-[1-(2-ethenylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate
SMILESC=CC(NC(=O)OC)C(=O)N1CCCC1C=C
InChIInChI=1S/C12H18N2O3/c1-4-9-7-6-8-14(9)11(15)10(5-2)13-12(16)17-3/h4-5,9-10H,1-2,6-8H2,3H3,(H,13,16)
InChIKeyGZPAKXFBUCDLHU-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.07
Rot. Bonds4

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

methyl N-[1-(2-ethenylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate (PubChem CID 123300863) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl N-[1-(2-ethenylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(2-ethenylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate
PubChem CID123300863
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl N-[1-(2-ethenylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate
SMILESC=CC(NC(=O)OC)C(=O)N1CCCC1C=C
InChIInChI=1S/C12H18N2O3/c1-4-9-7-6-8-14(9)11(15)10(5-2)13-12(16)17-3/h4-5,9-10H,1-2,6-8H2,3H3,(H,13,16)
InChIKeyGZPAKXFBUCDLHU-UHFFFAOYSA-N
XLogP1.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.07
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-ethenylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate?
The IUPAC name of methyl N-[1-(2-ethenylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate (CID 123300863) is methyl N-[1-(2-ethenylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-(2-ethenylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate?
The canonical SMILES for methyl N-[1-(2-ethenylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate is C=CC(NC(=O)OC)C(=O)N1CCCC1C=C.
What is the InChIKey of methyl N-[1-(2-ethenylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate?
The InChIKey is GZPAKXFBUCDLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-9-7-6-8-14(9)11(15)10(5-2)13-12(16)17-3/h4-5,9-10H,1-2,6-8H2,3H3,(H,13,16).
What are the key properties of methyl N-[1-(2-ethenylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate?
methyl N-[1-(2-ethenylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate has a molecular weight of 238.29 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(2-ethenylpyrrolidin-1-yl)-1-oxobut-3-en-2-yl]carbamate is sourced from PubChem (CID 123300863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).