(E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid

C10H14N2O4 — CID 82234854

IUPAC(E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
SMILESCC1CCN(C(=O)NC(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C10H14N2O4/c1-7-4-5-12(6-7)10(16)11-8(13)2-3-9(14)15/h2-3,7H,4-6H2,1H3,(H,14,15)(H,11,13,16)/b3-2+
InChIKeyZJPGSYACAFSOQO-NSCUHMNNSA-N
MW226.23 g/mol
LogP0.21
Rot. Bonds2

About (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid

(E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid (PubChem CID 82234854) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
PubChem CID82234854
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name(E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
SMILESCC1CCN(C(=O)NC(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C10H14N2O4/c1-7-4-5-12(6-7)10(16)11-8(13)2-3-9(14)15/h2-3,7H,4-6H2,1H3,(H,14,15)(H,11,13,16)/b3-2+
InChIKeyZJPGSYACAFSOQO-NSCUHMNNSA-N
XLogP0.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.21
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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Related Compounds

(E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
CID 28746112
4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
CID 76999792
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid
CID 76986512
4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid
CID 76975859
3-methyl-N-(2-methylprop-2-enyl)pyrrolidine-1-carboxamide
CID 127013208
(E)-4-oxo-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]but-2-enoic acid
CID 114490301
4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid
CID 3632735
N-but-3-en-2-yl-3-methylpyrrolidine-1-carboxamide
CID 130703038
N-(2-chloroacetyl)-3-methylpiperidine-1-carboxamide
CID 43146182
(3R)-N-cyclohexyl-3-methylpyrrolidine-1-carboxamide
CID 66581198
3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 82832976
N-but-2-enoylaziridine-1-carboxamide
CID 175035959

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid (CID 82234854) is (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid is CC1CCN(C(=O)NC(=O)/C=C/C(=O)O)C1.
What is the InChIKey of (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is ZJPGSYACAFSOQO-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-7-4-5-12(6-7)10(16)11-8(13)2-3-9(14)15/h2-3,7H,4-6H2,1H3,(H,14,15)(H,11,13,16)/b3-2+.
What are the key properties of (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 82234854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).