1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate

C14H19NO4 — CID 139497955

IUPAC1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate
SMILESC=CCc1ccn(C(=O)OC(C)(C)C)c1C(=O)OC
InChIInChI=1S/C14H19NO4/c1-6-7-10-8-9-15(11(10)12(16)18-5)13(17)19-14(2,3)4/h6,8-9H,1,7H2,2-5H3
InChIKeyQLNDAVKQFSMXSA-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.79
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate (PubChem CID 139497955) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate
PubChem CID139497955
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate
SMILESC=CCc1ccn(C(=O)OC(C)(C)C)c1C(=O)OC
InChIInChI=1S/C14H19NO4/c1-6-7-10-8-9-15(11(10)12(16)18-5)13(17)19-14(2,3)4/h6,8-9H,1,7H2,2-5H3
InChIKeyQLNDAVKQFSMXSA-UHFFFAOYSA-N
XLogP2.79
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate (CID 139497955) is 1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate is C=CCc1ccn(C(=O)OC(C)(C)C)c1C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate?
The InChIKey is QLNDAVKQFSMXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-6-7-10-8-9-15(11(10)12(16)18-5)13(17)19-14(2,3)4/h6,8-9H,1,7H2,2-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate has a molecular weight of 265.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate is sourced from PubChem (CID 139497955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).