dimethyl (2R,5R)-2,5-bis(2-methoxy-2-oxoethyl)-1H-pyrrole-2,5-dicarboxylate

C14H19NO8 — CID 132992100

IUPACdimethyl (2R,5R)-2,5-bis(2-methoxy-2-oxoethyl)-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)C[C@]1(C(=O)OC)C=C[C@](CC(=O)OC)(C(=O)OC)N1
InChIInChI=1S/C14H19NO8/c1-20-9(16)7-13(11(18)22-3)5-6-14(15-13,12(19)23-4)8-10(17)21-2/h5-6,15H,7-8H2,1-4H3/t13-,14-/m0/s1
InChIKeyYKKZOMRMLSQWOW-KBPBESRZSA-N
MW329.31 g/mol
LogP-0.90
Rot. Bonds6

About dimethyl (2R,5R)-2,5-bis(2-methoxy-2-oxoethyl)-1H-pyrrole-2,5-dicarboxylate

dimethyl (2R,5R)-2,5-bis(2-methoxy-2-oxoethyl)-1H-pyrrole-2,5-dicarboxylate (PubChem CID 132992100) has the molecular formula C14H19NO8 and a molecular weight of 329.31 g/mol. Its IUPAC name is dimethyl (2R,5R)-2,5-bis(2-methoxy-2-oxoethyl)-1H-pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,5R)-2,5-bis(2-methoxy-2-oxoethyl)-1H-pyrrole-2,5-dicarboxylate
PubChem CID132992100
Molecular FormulaC14H19NO8
Molecular Weight329.31 g/mol
Exact Mass329.11
IUPAC Namedimethyl (2R,5R)-2,5-bis(2-methoxy-2-oxoethyl)-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)C[C@]1(C(=O)OC)C=C[C@](CC(=O)OC)(C(=O)OC)N1
InChIInChI=1S/C14H19NO8/c1-20-9(16)7-13(11(18)22-3)5-6-14(15-13,12(19)23-4)8-10(17)21-2/h5-6,15H,7-8H2,1-4H3/t13-,14-/m0/s1
InChIKeyYKKZOMRMLSQWOW-KBPBESRZSA-N
XLogP-0.90
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,5R)-2,5-bis(2-methoxy-2-oxoethyl)-1H-pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl (2R,5R)-2,5-bis(2-methoxy-2-oxoethyl)-1H-pyrrole-2,5-dicarboxylate (CID 132992100) is dimethyl (2R,5R)-2,5-bis(2-methoxy-2-oxoethyl)-1H-pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (2R,5R)-2,5-bis(2-methoxy-2-oxoethyl)-1H-pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl (2R,5R)-2,5-bis(2-methoxy-2-oxoethyl)-1H-pyrrole-2,5-dicarboxylate is COC(=O)C[C@]1(C(=O)OC)C=C[C@](CC(=O)OC)(C(=O)OC)N1.
What is the InChIKey of dimethyl (2R,5R)-2,5-bis(2-methoxy-2-oxoethyl)-1H-pyrrole-2,5-dicarboxylate?
The InChIKey is YKKZOMRMLSQWOW-KBPBESRZSA-N. The full InChI is InChI=1S/C14H19NO8/c1-20-9(16)7-13(11(18)22-3)5-6-14(15-13,12(19)23-4)8-10(17)21-2/h5-6,15H,7-8H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of dimethyl (2R,5R)-2,5-bis(2-methoxy-2-oxoethyl)-1H-pyrrole-2,5-dicarboxylate?
dimethyl (2R,5R)-2,5-bis(2-methoxy-2-oxoethyl)-1H-pyrrole-2,5-dicarboxylate has a molecular weight of 329.31 g/mol, XLogP of -0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5R)-2,5-bis(2-methoxy-2-oxoethyl)-1H-pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 132992100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).