dimethyl 2-[[5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)pyrrol-3-yl]methylidene]propanedioate

C15H17NO8 — CID 4251456

IUPACdimethyl 2-[[5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)pyrrol-3-yl]methylidene]propanedioate
SMILESCOC(=O)Cn1cc(C=C(C(=O)OC)C(=O)OC)cc1C(=O)OC
InChIInChI=1S/C15H17NO8/c1-21-12(17)8-16-7-9(6-11(16)15(20)24-4)5-10(13(18)22-2)14(19)23-3/h5-7H,8H2,1-4H3
InChIKeyVLVPDMPNVAWUJY-UHFFFAOYSA-N
MW339.30 g/mol
LogP0.18
Rot. Bonds6

About dimethyl 2-[[5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)pyrrol-3-yl]methylidene]propanedioate

dimethyl 2-[[5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)pyrrol-3-yl]methylidene]propanedioate (PubChem CID 4251456) has the molecular formula C15H17NO8 and a molecular weight of 339.30 g/mol. Its IUPAC name is dimethyl 2-[[5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)pyrrol-3-yl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)pyrrol-3-yl]methylidene]propanedioate
PubChem CID4251456
Molecular FormulaC15H17NO8
Molecular Weight339.30 g/mol
Exact Mass339.10
IUPAC Namedimethyl 2-[[5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)pyrrol-3-yl]methylidene]propanedioate
SMILESCOC(=O)Cn1cc(C=C(C(=O)OC)C(=O)OC)cc1C(=O)OC
InChIInChI=1S/C15H17NO8/c1-21-12(17)8-16-7-9(6-11(16)15(20)24-4)5-10(13(18)22-2)14(19)23-3/h5-7H,8H2,1-4H3
InChIKeyVLVPDMPNVAWUJY-UHFFFAOYSA-N
XLogP0.18
TPSA110.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)pyrrol-3-yl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)pyrrol-3-yl]methylidene]propanedioate (CID 4251456) is dimethyl 2-[[5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)pyrrol-3-yl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)pyrrol-3-yl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)pyrrol-3-yl]methylidene]propanedioate is COC(=O)Cn1cc(C=C(C(=O)OC)C(=O)OC)cc1C(=O)OC.
What is the InChIKey of dimethyl 2-[[5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)pyrrol-3-yl]methylidene]propanedioate?
The InChIKey is VLVPDMPNVAWUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO8/c1-21-12(17)8-16-7-9(6-11(16)15(20)24-4)5-10(13(18)22-2)14(19)23-3/h5-7H,8H2,1-4H3.
What are the key properties of dimethyl 2-[[5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)pyrrol-3-yl]methylidene]propanedioate?
dimethyl 2-[[5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)pyrrol-3-yl]methylidene]propanedioate has a molecular weight of 339.30 g/mol, XLogP of 0.18, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)pyrrol-3-yl]methylidene]propanedioate is sourced from PubChem (CID 4251456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).