3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid

C8H10N2O3 — CID 115163315

IUPAC3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid
SMILESCN(C(=O)CC(=O)O)c1ccc[nH]1
InChIInChI=1S/C8H10N2O3/c1-10(6-3-2-4-9-6)7(11)5-8(12)13/h2-4,9H,5H2,1H3,(H,12,13)
InChIKeyFYZORQCVLCLMLN-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.45
Rot. Bonds3

About 3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid

3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid (PubChem CID 115163315) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid
PubChem CID115163315
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid
SMILESCN(C(=O)CC(=O)O)c1ccc[nH]1
InChIInChI=1S/C8H10N2O3/c1-10(6-3-2-4-9-6)7(11)5-8(12)13/h2-4,9H,5H2,1H3,(H,12,13)
InChIKeyFYZORQCVLCLMLN-UHFFFAOYSA-N
XLogP0.45
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-oxo-N-(1H-pyrrol-2-yl)pentanamide
CID 115176799
4-amino-N,2,2-trimethyl-N-(1H-pyrrol-2-yl)butanamide
CID 115156967
2-(hydroxymethyl)-N-methyl-N-(1H-pyrrol-2-yl)butanamide
CID 115186463
3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid
CID 115219832
3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid
CID 115220280
2-methyl-2-[methyl(1H-pyrrol-2-yl)amino]propanoic acid
CID 115127877
(E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid
CID 115237006
3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid
CID 115163301
(2Z)-2-ethenyl-3-formyl-N-methyl-N-(1H-pyrrol-2-yl)penta-2,4-dienamide
CID 143087649
3-(3-methoxy-N-methylanilino)-3-oxopropanoic acid
CID 22132899
N-methyl-N-(1H-pyrrol-2-yl)piperidine-3-carboxamide
CID 115159891
1-methyl-2-(N'-methylcarbamimidoyl)-1-(1H-pyrrol-2-yl)guanidine
CID 123915713

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid (CID 115163315) is 3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid is CN(C(=O)CC(=O)O)c1ccc[nH]1.
What is the InChIKey of 3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid?
The InChIKey is FYZORQCVLCLMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-10(6-3-2-4-9-6)7(11)5-8(12)13/h2-4,9H,5H2,1H3,(H,12,13).
What are the key properties of 3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid?
3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid has a molecular weight of 182.18 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 115163315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).