4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid

C12H19N3O4 — CID 79319754

IUPAC4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCN(CC1CCCN1C)C(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C12H19N3O4/c1-14-7-3-4-9(14)8-15(2)12(19)13-10(16)5-6-11(17)18/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)(H,13,16,19)
InChIKeyJGFVJHWYCNSAFC-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.11
Rot. Bonds4

About 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid

4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 79319754) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID79319754
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCN(CC1CCCN1C)C(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C12H19N3O4/c1-14-7-3-4-9(14)8-15(2)12(19)13-10(16)5-6-11(17)18/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)(H,13,16,19)
InChIKeyJGFVJHWYCNSAFC-UHFFFAOYSA-N
XLogP-0.11
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid
CID 79311151
1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propan-2-ylurea
CID 116656611
2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-2-oxoacetic acid
CID 79315922
4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid
CID 76975859
(2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 79315110
2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid
CID 79311373
(2R)-3,3-dimethyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 103928149
(2S)-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanoic acid
CID 107567233
3-benzyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]urea
CID 107653183
5-amino-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-5-oxopentanoic acid
CID 79311374
3-hydroxy-3-methyl-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 79319597
N,2-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide
CID 79312888

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid (CID 79319754) is 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid is CN(CC1CCCN1C)C(=O)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is JGFVJHWYCNSAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-14-7-3-4-9(14)8-15(2)12(19)13-10(16)5-6-11(17)18/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)(H,13,16,19).
What are the key properties of 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid?
4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 269.30 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 79319754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).