(E)-2,3-dimethyl-4-oxo-4-(1H-pyrrol-3-ylmethylamino)but-2-enoic acid

C11H14N2O3 — CID 106384463

IUPAC(E)-2,3-dimethyl-4-oxo-4-(1H-pyrrol-3-ylmethylamino)but-2-enoic acid
SMILESC/C(C(=O)O)=C(/C)C(=O)NCc1cc[nH]c1
InChIInChI=1S/C11H14N2O3/c1-7(8(2)11(15)16)10(14)13-6-9-3-4-12-5-9/h3-5,12H,6H2,1-2H3,(H,13,14)(H,15,16)/b8-7+
InChIKeyYMVGYJQCSRRRDO-BQYQJAHWSA-N
MW222.24 g/mol
LogP1.05
Rot. Bonds4

About (E)-2,3-dimethyl-4-oxo-4-(1H-pyrrol-3-ylmethylamino)but-2-enoic acid

(E)-2,3-dimethyl-4-oxo-4-(1H-pyrrol-3-ylmethylamino)but-2-enoic acid (PubChem CID 106384463) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (E)-2,3-dimethyl-4-oxo-4-(1H-pyrrol-3-ylmethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3-dimethyl-4-oxo-4-(1H-pyrrol-3-ylmethylamino)but-2-enoic acid
PubChem CID106384463
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(E)-2,3-dimethyl-4-oxo-4-(1H-pyrrol-3-ylmethylamino)but-2-enoic acid
SMILESC/C(C(=O)O)=C(/C)C(=O)NCc1cc[nH]c1
InChIInChI=1S/C11H14N2O3/c1-7(8(2)11(15)16)10(14)13-6-9-3-4-12-5-9/h3-5,12H,6H2,1-2H3,(H,13,14)(H,15,16)/b8-7+
InChIKeyYMVGYJQCSRRRDO-BQYQJAHWSA-N
XLogP1.05
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-pyrrol-3-ylmethyl)propanamide
CID 110782638
3-methyl-N-(1H-pyrrol-3-ylmethyl)but-2-enamide
CID 106385306
2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106384571
4-[(3,4-difluorophenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992890
2-ethyl-N-(1H-pyrrol-3-ylmethyl)butanamide
CID 110782649
2-amino-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 83530042
(E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 114331313
4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992924
1-(2,2-dimethylpropyl)-3-(1H-pyrrol-3-ylmethyl)urea
CID 110775133
3-(ethylamino)-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106384852
cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106384464
N-(1H-pyrrol-3-ylmethyl)but-3-ynamide
CID 106385791

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dimethyl-4-oxo-4-(1H-pyrrol-3-ylmethylamino)but-2-enoic acid?
The IUPAC name of (E)-2,3-dimethyl-4-oxo-4-(1H-pyrrol-3-ylmethylamino)but-2-enoic acid (CID 106384463) is (E)-2,3-dimethyl-4-oxo-4-(1H-pyrrol-3-ylmethylamino)but-2-enoic acid.
What is the SMILES notation for (E)-2,3-dimethyl-4-oxo-4-(1H-pyrrol-3-ylmethylamino)but-2-enoic acid?
The canonical SMILES for (E)-2,3-dimethyl-4-oxo-4-(1H-pyrrol-3-ylmethylamino)but-2-enoic acid is C/C(C(=O)O)=C(/C)C(=O)NCc1cc[nH]c1.
What is the InChIKey of (E)-2,3-dimethyl-4-oxo-4-(1H-pyrrol-3-ylmethylamino)but-2-enoic acid?
The InChIKey is YMVGYJQCSRRRDO-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7(8(2)11(15)16)10(14)13-6-9-3-4-12-5-9/h3-5,12H,6H2,1-2H3,(H,13,14)(H,15,16)/b8-7+.
What are the key properties of (E)-2,3-dimethyl-4-oxo-4-(1H-pyrrol-3-ylmethylamino)but-2-enoic acid?
(E)-2,3-dimethyl-4-oxo-4-(1H-pyrrol-3-ylmethylamino)but-2-enoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dimethyl-4-oxo-4-(1H-pyrrol-3-ylmethylamino)but-2-enoic acid is sourced from PubChem (CID 106384463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).