(E)-3-[1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrol-2-yl]prop-2-enoic acid

C17H18N2O3 — CID 82030801

IUPAC(E)-3-[1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccn1CC(=O)NCCc1ccccc1
InChIInChI=1S/C17H18N2O3/c20-16(18-11-10-14-5-2-1-3-6-14)13-19-12-4-7-15(19)8-9-17(21)22/h1-9,12H,10-11,13H2,(H,18,20)(H,21,22)/b9-8+
InChIKeyUHJPPJMMLFUWOA-CMDGGOBGSA-N
MW298.34 g/mol
LogP1.94
Rot. Bonds7

About (E)-3-[1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrol-2-yl]prop-2-enoic acid

(E)-3-[1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrol-2-yl]prop-2-enoic acid (PubChem CID 82030801) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (E)-3-[1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrol-2-yl]prop-2-enoic acid
PubChem CID82030801
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(E)-3-[1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccn1CC(=O)NCCc1ccccc1
InChIInChI=1S/C17H18N2O3/c20-16(18-11-10-14-5-2-1-3-6-14)13-19-12-4-7-15(19)8-9-17(21)22/h1-9,12H,10-11,13H2,(H,18,20)(H,21,22)/b9-8+
InChIKeyUHJPPJMMLFUWOA-CMDGGOBGSA-N
XLogP1.94
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.94
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)-3-[1-(2-methoxy-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid
CID 82030810
1-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79323925
(E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid
CID 39147379
N-[2-(4-fluorophenyl)ethyl]-4-phenylbutanamide
CID 2288121
1-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]pyrrole-2-carboxylic acid
CID 79325040
2-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)acetamide
CID 112604896
2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-(3-phenylpropyl)acetamide
CID 34362524
N-[2-(3,4-dichlorophenyl)ethyl]-2-[2-oxo-3-(3-phenylpropylamino)-1-pyridinyl]acetamide
CID 127028743
2-(2-oxo-1-pyridinyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 46604095
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526
2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 15999968
N-[2-(4-fluorophenyl)ethyl]-3-(2-phenylethylamino)propanamide
CID 109024236

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrol-2-yl]prop-2-enoic acid (CID 82030801) is (E)-3-[1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1cccn1CC(=O)NCCc1ccccc1.
What is the InChIKey of (E)-3-[1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is UHJPPJMMLFUWOA-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-16(18-11-10-14-5-2-1-3-6-14)13-19-12-4-7-15(19)8-9-17(21)22/h1-9,12H,10-11,13H2,(H,18,20)(H,21,22)/b9-8+.
What are the key properties of (E)-3-[1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrol-2-yl]prop-2-enoic acid?
(E)-3-[1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 298.34 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 82030801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).