(2S)-1-acetyl-N-[3-(methylamino)-3-oxoprop-1-en-2-yl]pyrrolidine-2-carboxamide

C11H17N3O3 — CID 14632658

IUPAC(2S)-1-acetyl-N-[3-(methylamino)-3-oxoprop-1-en-2-yl]pyrrolidine-2-carboxamide
SMILESC=C(NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)NC
InChIInChI=1S/C11H17N3O3/c1-7(10(16)12-3)13-11(17)9-5-4-6-14(9)8(2)15/h9H,1,4-6H2,2-3H3,(H,12,16)(H,13,17)/t9-/m0/s1
InChIKeyYGSBVQSCHFGYMW-VIFPVBQESA-N
MW239.27 g/mol
LogP-0.63
Rot. Bonds3

About (2S)-1-acetyl-N-[3-(methylamino)-3-oxoprop-1-en-2-yl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[3-(methylamino)-3-oxoprop-1-en-2-yl]pyrrolidine-2-carboxamide (PubChem CID 14632658) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[3-(methylamino)-3-oxoprop-1-en-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[3-(methylamino)-3-oxoprop-1-en-2-yl]pyrrolidine-2-carboxamide
PubChem CID14632658
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name(2S)-1-acetyl-N-[3-(methylamino)-3-oxoprop-1-en-2-yl]pyrrolidine-2-carboxamide
SMILESC=C(NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)NC
InChIInChI=1S/C11H17N3O3/c1-7(10(16)12-3)13-11(17)9-5-4-6-14(9)8(2)15/h9H,1,4-6H2,2-3H3,(H,12,16)(H,13,17)/t9-/m0/s1
InChIKeyYGSBVQSCHFGYMW-VIFPVBQESA-N
XLogP-0.63
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.63
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-[3-(methylamino)-3-oxoprop-1-en-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[3-(methylamino)-3-oxoprop-1-en-2-yl]pyrrolidine-2-carboxamide (CID 14632658) is (2S)-1-acetyl-N-[3-(methylamino)-3-oxoprop-1-en-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[3-(methylamino)-3-oxoprop-1-en-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[3-(methylamino)-3-oxoprop-1-en-2-yl]pyrrolidine-2-carboxamide is C=C(NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)NC.
What is the InChIKey of (2S)-1-acetyl-N-[3-(methylamino)-3-oxoprop-1-en-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is YGSBVQSCHFGYMW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17N3O3/c1-7(10(16)12-3)13-11(17)9-5-4-6-14(9)8(2)15/h9H,1,4-6H2,2-3H3,(H,12,16)(H,13,17)/t9-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[3-(methylamino)-3-oxoprop-1-en-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-[3-(methylamino)-3-oxoprop-1-en-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 239.27 g/mol, XLogP of -0.63, 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-[3-(methylamino)-3-oxoprop-1-en-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 14632658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).