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

C21H23NO7 — CID 102417462

IUPACethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2OC[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c1-c1ccccc1
InChIInChI=1S/C21H23NO7/c1-4-26-21(25)15-10-16(22-18(15)14-8-6-5-7-9-14)19-20(29-13(3)24)17(11-27-19)28-12(2)23/h5-10,17,19-20,22H,4,11H2,1-3H3/t17-,19+,20-/m1/s1
InChIKeyRBPCAXWZYHVGJX-YZGWKJHDSA-N
MW401.42 g/mol
LogP2.79
Rot. Bonds6

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

ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 102417462) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-phenyl-1H-pyrrole-3-carboxylate
PubChem CID102417462
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Nameethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2OC[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c1-c1ccccc1
InChIInChI=1S/C21H23NO7/c1-4-26-21(25)15-10-16(22-18(15)14-8-6-5-7-9-14)19-20(29-13(3)24)17(11-27-19)28-12(2)23/h5-10,17,19-20,22H,4,11H2,1-3H3/t17-,19+,20-/m1/s1
InChIKeyRBPCAXWZYHVGJX-YZGWKJHDSA-N
XLogP2.79
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.79
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-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-phenyl-1H-pyrrole-3-carboxylate (CID 102417462) is ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-phenyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc([C@@H]2OC[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c1-c1ccccc1.
What is the InChIKey of ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is RBPCAXWZYHVGJX-YZGWKJHDSA-N. The full InChI is InChI=1S/C21H23NO7/c1-4-26-21(25)15-10-16(22-18(15)14-8-6-5-7-9-14)19-20(29-13(3)24)17(11-27-19)28-12(2)23/h5-10,17,19-20,22H,4,11H2,1-3H3/t17-,19+,20-/m1/s1.
What are the key properties of ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-phenyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 2.79, 6 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-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 102417462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).