methyl (2S)-2-phenacyl-2,5-dihydropyrrole-1-carboxylate

C14H15NO3 — CID 163183549

IUPACmethyl (2S)-2-phenacyl-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1CC=C[C@@H]1CC(=O)c1ccccc1
InChIInChI=1S/C14H15NO3/c1-18-14(17)15-9-5-8-12(15)10-13(16)11-6-3-2-4-7-11/h2-8,12H,9-10H2,1H3/t12-/m1/s1
InChIKeyFJYMRVOTHUXVEQ-GFCCVEGCSA-N
MW245.28 g/mol
LogP2.27
Rot. Bonds3

About methyl (2S)-2-phenacyl-2,5-dihydropyrrole-1-carboxylate

methyl (2S)-2-phenacyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 163183549) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl (2S)-2-phenacyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-phenacyl-2,5-dihydropyrrole-1-carboxylate
PubChem CID163183549
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl (2S)-2-phenacyl-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1CC=C[C@@H]1CC(=O)c1ccccc1
InChIInChI=1S/C14H15NO3/c1-18-14(17)15-9-5-8-12(15)10-13(16)11-6-3-2-4-7-11/h2-8,12H,9-10H2,1H3/t12-/m1/s1
InChIKeyFJYMRVOTHUXVEQ-GFCCVEGCSA-N
XLogP2.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3-diphenylprop-2-enyl]-2,5-dihydropyrrole-1-carboxylic acid
CID 141007166
methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-phenacylpyrrolidine-1-carboxylate
CID 101469356
methyl (2S,3R)-2-phenyl-3-[(2-phenylacetyl)amino]oxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146592648
methyl (2R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propyl]-2,5-dihydropyrrole-1-carboxylate
CID 23659182
amino-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamic acid
CID 174487355
methyl 2-benzyl-5-oxo-2,6-dihydropyridine-1-carboxylate
CID 11791437
2-[(2S,6S)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone
CID 162981622
2-(2-bromocyclopropyl)-1-phenylethanone
CID 174508043
1-phenyl-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxyethanone
CID 71329524
methyl (2R)-2-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 101262561
1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione
CID 538629
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-phenacyl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of methyl (2S)-2-phenacyl-2,5-dihydropyrrole-1-carboxylate (CID 163183549) is methyl (2S)-2-phenacyl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for methyl (2S)-2-phenacyl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for methyl (2S)-2-phenacyl-2,5-dihydropyrrole-1-carboxylate is COC(=O)N1CC=C[C@@H]1CC(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-phenacyl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is FJYMRVOTHUXVEQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15NO3/c1-18-14(17)15-9-5-8-12(15)10-13(16)11-6-3-2-4-7-11/h2-8,12H,9-10H2,1H3/t12-/m1/s1.
What are the key properties of methyl (2S)-2-phenacyl-2,5-dihydropyrrole-1-carboxylate?
methyl (2S)-2-phenacyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-phenacyl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 163183549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).