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

C18H25NO7 — CID 102417460

IUPACethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-propan-2-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2OC[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c1C(C)C
InChIInChI=1S/C18H25NO7/c1-6-23-18(22)12-7-13(19-15(12)9(2)3)16-17(26-11(5)21)14(8-24-16)25-10(4)20/h7,9,14,16-17,19H,6,8H2,1-5H3/t14-,16+,17-/m1/s1
InChIKeyBVOQQVYMINJQDF-HYVNUMGLSA-N
MW367.40 g/mol
LogP2.25
Rot. Bonds6

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

ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-propan-2-yl-1H-pyrrole-3-carboxylate (PubChem CID 102417460) has the molecular formula C18H25NO7 and a molecular weight of 367.40 g/mol. Its IUPAC name is ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-propan-2-yl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-propan-2-yl-1H-pyrrole-3-carboxylate
PubChem CID102417460
Molecular FormulaC18H25NO7
Molecular Weight367.40 g/mol
Exact Mass367.16
IUPAC Nameethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-propan-2-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2OC[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c1C(C)C
InChIInChI=1S/C18H25NO7/c1-6-23-18(22)12-7-13(19-15(12)9(2)3)16-17(26-11(5)21)14(8-24-16)25-10(4)20/h7,9,14,16-17,19H,6,8H2,1-5H3/t14-,16+,17-/m1/s1
InChIKeyBVOQQVYMINJQDF-HYVNUMGLSA-N
XLogP2.25
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.25
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-propan-2-yl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-propan-2-yl-1H-pyrrole-3-carboxylate (CID 102417460) is ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-propan-2-yl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-propan-2-yl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-propan-2-yl-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc([C@@H]2OC[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c1C(C)C.
What is the InChIKey of ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-propan-2-yl-1H-pyrrole-3-carboxylate?
The InChIKey is BVOQQVYMINJQDF-HYVNUMGLSA-N. The full InChI is InChI=1S/C18H25NO7/c1-6-23-18(22)12-7-13(19-15(12)9(2)3)16-17(26-11(5)21)14(8-24-16)25-10(4)20/h7,9,14,16-17,19H,6,8H2,1-5H3/t14-,16+,17-/m1/s1.
What are the key properties of ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-propan-2-yl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-propan-2-yl-1H-pyrrole-3-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.25, 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-propan-2-yl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 102417460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).