[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylfuran-2-carboxylate

C12H11NO4 — CID 18099058

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylfuran-2-carboxylate
SMILESCc1ccoc1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C12H11NO4/c1-8-4-6-16-11(8)12(15)17-7-10(14)9-3-2-5-13-9/h2-6,13H,7H2,1H3
InChIKeyPUSIDKUYXLBPHA-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.96
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylfuran-2-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylfuran-2-carboxylate (PubChem CID 18099058) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylfuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylfuran-2-carboxylate
PubChem CID18099058
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylfuran-2-carboxylate
SMILESCc1ccoc1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C12H11NO4/c1-8-4-6-16-11(8)12(15)17-7-10(14)9-3-2-5-13-9/h2-6,13H,7H2,1H3
InChIKeyPUSIDKUYXLBPHA-UHFFFAOYSA-N
XLogP1.96
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate
CID 3999225
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 7444625
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7283950
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate
CID 4674121
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate
CID 3959315
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dihydroxybenzoate
CID 7870759
[2-oxo-2-(1-phenylethylamino)ethyl] 3-methylfuran-2-carboxylate
CID 18099042
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate
CID 2126314
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7508273
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 18158100
4-oxopentyl 3-methylfuran-2-carboxylate
CID 78846678
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate
CID 3971198

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylfuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylfuran-2-carboxylate (CID 18099058) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylfuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylfuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylfuran-2-carboxylate is Cc1ccoc1C(=O)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylfuran-2-carboxylate?
The InChIKey is PUSIDKUYXLBPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-8-4-6-16-11(8)12(15)17-7-10(14)9-3-2-5-13-9/h2-6,13H,7H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylfuran-2-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylfuran-2-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylfuran-2-carboxylate is sourced from PubChem (CID 18099058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).