(2S)-1-acetyl-N-[(E)-1-(methylamino)-1-oxobut-2-en-2-yl]pyrrolidine-2-carboxamide

C12H19N3O3 — CID 102585849

IUPAC(2S)-1-acetyl-N-[(E)-1-(methylamino)-1-oxobut-2-en-2-yl]pyrrolidine-2-carboxamide
SMILESC/C=C(/NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)NC
InChIInChI=1S/C12H19N3O3/c1-4-9(11(17)13-3)14-12(18)10-6-5-7-15(10)8(2)16/h4,10H,5-7H2,1-3H3,(H,13,17)(H,14,18)/b9-4+/t10-/m0/s1
InChIKeyRADOHVAATWOWFW-LLGDCAAFSA-N
MW253.30 g/mol
LogP-0.24
Rot. Bonds3

About (2S)-1-acetyl-N-[(E)-1-(methylamino)-1-oxobut-2-en-2-yl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[(E)-1-(methylamino)-1-oxobut-2-en-2-yl]pyrrolidine-2-carboxamide (PubChem CID 102585849) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[(E)-1-(methylamino)-1-oxobut-2-en-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[(E)-1-(methylamino)-1-oxobut-2-en-2-yl]pyrrolidine-2-carboxamide
PubChem CID102585849
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(2S)-1-acetyl-N-[(E)-1-(methylamino)-1-oxobut-2-en-2-yl]pyrrolidine-2-carboxamide
SMILESC/C=C(/NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)NC
InChIInChI=1S/C12H19N3O3/c1-4-9(11(17)13-3)14-12(18)10-6-5-7-15(10)8(2)16/h4,10H,5-7H2,1-3H3,(H,13,17)(H,14,18)/b9-4+/t10-/m0/s1
InChIKeyRADOHVAATWOWFW-LLGDCAAFSA-N
XLogP-0.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S)-1-acetyl-N-[(E)-1-(methylamino)-1-oxobut-2-en-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[(E)-1-(methylamino)-1-oxobut-2-en-2-yl]pyrrolidine-2-carboxamide (CID 102585849) is (2S)-1-acetyl-N-[(E)-1-(methylamino)-1-oxobut-2-en-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[(E)-1-(methylamino)-1-oxobut-2-en-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[(E)-1-(methylamino)-1-oxobut-2-en-2-yl]pyrrolidine-2-carboxamide is C/C=C(/NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)NC.
What is the InChIKey of (2S)-1-acetyl-N-[(E)-1-(methylamino)-1-oxobut-2-en-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is RADOHVAATWOWFW-LLGDCAAFSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-9(11(17)13-3)14-12(18)10-6-5-7-15(10)8(2)16/h4,10H,5-7H2,1-3H3,(H,13,17)(H,14,18)/b9-4+/t10-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[(E)-1-(methylamino)-1-oxobut-2-en-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-[(E)-1-(methylamino)-1-oxobut-2-en-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 253.30 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[(E)-1-(methylamino)-1-oxobut-2-en-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102585849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).