2-[(E)-3-amino-2-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carbaldehyde

C10H17N3O2 — CID 144905964

IUPAC2-[(E)-3-amino-2-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carbaldehyde
SMILESCN/C(CC1CCCN1C=O)=C(/N)C=O
InChIInChI=1S/C10H17N3O2/c1-12-10(9(11)6-14)5-8-3-2-4-13(8)7-15/h6-8,12H,2-5,11H2,1H3/b10-9+
InChIKeyPAVKMYFTIWRQBB-MDZDMXLPSA-N
MW211.26 g/mol
LogP-0.41
Rot. Bonds5

About 2-[(E)-3-amino-2-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carbaldehyde

2-[(E)-3-amino-2-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carbaldehyde (PubChem CID 144905964) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-[(E)-3-amino-2-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[(E)-3-amino-2-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carbaldehyde
PubChem CID144905964
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name2-[(E)-3-amino-2-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carbaldehyde
SMILESCN/C(CC1CCCN1C=O)=C(/N)C=O
InChIInChI=1S/C10H17N3O2/c1-12-10(9(11)6-14)5-8-3-2-4-13(8)7-15/h6-8,12H,2-5,11H2,1H3/b10-9+
InChIKeyPAVKMYFTIWRQBB-MDZDMXLPSA-N
XLogP-0.41
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-ethylpyrrolidine-1-carbaldehyde
CID 59526694
2-[2-(1-formylpyrrolidin-2-yl)ethyl]pyrrolidine-1-carbaldehyde
CID 142690055
2-(2-oxopropyl)azepane-1-carbaldehyde
CID 13117688
(2R)-1-formylpyrrolidine-2-carboxamide
CID 144804081
ethanamine;ethane;(2S)-1-formylpyrrolidine-2-carboxamide
CID 143879707
2-(pyrrolidin-1-ylmethyl)piperidine-1-carbaldehyde
CID 88926703
(1-formylpyrrolidin-2-yl)boronic acid
CID 143049670
2-(3-oxopropyl)piperidine-1-carbaldehyde
CID 88835293
2-[[cyclohexyl(methyl)amino]methyl]piperidine-1-carbaldehyde
CID 87628416
ethyl 1-formylpyrrolidine-2-carboxylate
CID 18469486
ethane;2-methylpyrrolidine-1-carbaldehyde
CID 177315996
2-(2-piperazin-1-ylethyl)pyrrolidine-1-carbaldehyde
CID 82508373

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-amino-2-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carbaldehyde?
The IUPAC name of 2-[(E)-3-amino-2-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carbaldehyde (CID 144905964) is 2-[(E)-3-amino-2-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 2-[(E)-3-amino-2-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 2-[(E)-3-amino-2-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carbaldehyde is CN/C(CC1CCCN1C=O)=C(/N)C=O.
What is the InChIKey of 2-[(E)-3-amino-2-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carbaldehyde?
The InChIKey is PAVKMYFTIWRQBB-MDZDMXLPSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-12-10(9(11)6-14)5-8-3-2-4-13(8)7-15/h6-8,12H,2-5,11H2,1H3/b10-9+.
What are the key properties of 2-[(E)-3-amino-2-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carbaldehyde?
2-[(E)-3-amino-2-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carbaldehyde has a molecular weight of 211.26 g/mol, XLogP of -0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-amino-2-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 144905964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).