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

C15H19NO7 — CID 102417459

IUPACmethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc([C@@H]2OC[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c1C
InChIInChI=1S/C15H19NO7/c1-7-10(15(19)20-4)5-11(16-7)13-14(23-9(3)18)12(6-21-13)22-8(2)17/h5,12-14,16H,6H2,1-4H3/t12-,13+,14-/m1/s1
InChIKeyMRJFNKUSIVXKIQ-HZSPNIEDSA-N
MW325.32 g/mol
LogP1.04
Rot. Bonds4

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

methyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 102417459) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is methyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID102417459
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Namemethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc([C@@H]2OC[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c1C
InChIInChI=1S/C15H19NO7/c1-7-10(15(19)20-4)5-11(16-7)13-14(23-9(3)18)12(6-21-13)22-8(2)17/h5,12-14,16H,6H2,1-4H3/t12-,13+,14-/m1/s1
InChIKeyMRJFNKUSIVXKIQ-HZSPNIEDSA-N
XLogP1.04
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.04
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 methyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate (CID 102417459) is methyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1cc([C@@H]2OC[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c1C.
What is the InChIKey of methyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is MRJFNKUSIVXKIQ-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H19NO7/c1-7-10(15(19)20-4)5-11(16-7)13-14(23-9(3)18)12(6-21-13)22-8(2)17/h5,12-14,16H,6H2,1-4H3/t12-,13+,14-/m1/s1.
What are the key properties of methyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 325.32 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 102417459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).