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

C20H22N2O7 — CID 102417464

IUPACethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-pyridin-4-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2OC[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c1-c1ccncc1
InChIInChI=1S/C20H22N2O7/c1-4-26-20(25)14-9-15(22-17(14)13-5-7-21-8-6-13)18-19(29-12(3)24)16(10-27-18)28-11(2)23/h5-9,16,18-19,22H,4,10H2,1-3H3/t16-,18+,19-/m1/s1
InChIKeyYVDJYAHGEJVDNA-NZSAHSFTSA-N
MW402.40 g/mol
LogP2.19
Rot. Bonds6

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

ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-pyridin-4-yl-1H-pyrrole-3-carboxylate (PubChem CID 102417464) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-pyridin-4-yl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-pyridin-4-yl-1H-pyrrole-3-carboxylate
PubChem CID102417464
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Nameethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-pyridin-4-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2OC[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c1-c1ccncc1
InChIInChI=1S/C20H22N2O7/c1-4-26-20(25)14-9-15(22-17(14)13-5-7-21-8-6-13)18-19(29-12(3)24)16(10-27-18)28-11(2)23/h5-9,16,18-19,22H,4,10H2,1-3H3/t16-,18+,19-/m1/s1
InChIKeyYVDJYAHGEJVDNA-NZSAHSFTSA-N
XLogP2.19
TPSA116.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-pyridin-4-yl-1H-pyrrole-3-carboxylate (CID 102417464) is ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-pyridin-4-yl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-pyridin-4-yl-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc([C@@H]2OC[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c1-c1ccncc1.
What is the InChIKey of ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The InChIKey is YVDJYAHGEJVDNA-NZSAHSFTSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-4-26-20(25)14-9-15(22-17(14)13-5-7-21-8-6-13)18-19(29-12(3)24)16(10-27-18)28-11(2)23/h5-9,16,18-19,22H,4,10H2,1-3H3/t16-,18+,19-/m1/s1.
What are the key properties of ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-pyridin-4-yl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-pyridin-4-yl-1H-pyrrole-3-carboxylate has a molecular weight of 402.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S,3S,4R)-3,4-diacetyloxyoxolan-2-yl]-2-pyridin-4-yl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 102417464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).