ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate

C16H21NO7 — CID 51003090

IUPACethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2OC[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c1C
InChIInChI=1S/C16H21NO7/c1-5-21-16(20)11-6-12(17-8(11)2)14-15(24-10(4)19)13(7-22-14)23-9(3)18/h6,13-15,17H,5,7H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyPXZHTXMNBQEJPR-QLFBSQMISA-N
MW339.34 g/mol
LogP1.43
Rot. Bonds5

About ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 51003090) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID51003090
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Nameethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2OC[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c1C
InChIInChI=1S/C16H21NO7/c1-5-21-16(20)11-6-12(17-8(11)2)14-15(24-10(4)19)13(7-22-14)23-9(3)18/h6,13-15,17H,5,7H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyPXZHTXMNBQEJPR-QLFBSQMISA-N
XLogP1.43
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate (CID 51003090) is ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc([C@@H]2OC[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c1C.
What is the InChIKey of ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is PXZHTXMNBQEJPR-QLFBSQMISA-N. The full InChI is InChI=1S/C16H21NO7/c1-5-21-16(20)11-6-12(17-8(11)2)14-15(24-10(4)19)13(7-22-14)23-9(3)18/h6,13-15,17H,5,7H2,1-4H3/t13-,14+,15-/m1/s1.
What are the key properties of ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 339.34 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51003090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).