tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate

C17H19NO4 — CID 67975730

IUPACtert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)/C(=C\O)C2Cc3ccccc3C21
InChIInChI=1S/C17H19NO4/c1-17(2,3)22-16(21)18-14-11-7-5-4-6-10(11)8-12(14)13(9-19)15(18)20/h4-7,9,12,14,19H,8H2,1-3H3/b13-9-
InChIKeyZXSXZNVCDMAZFR-LCYFTJDESA-N
MW301.34 g/mol
LogP3.12
Rot. Bonds

About tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate

tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate (PubChem CID 67975730) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
PubChem CID67975730
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nametert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)/C(=C\O)C2Cc3ccccc3C21
InChIInChI=1S/C17H19NO4/c1-17(2,3)22-16(21)18-14-11-7-5-4-6-10(11)8-12(14)13(9-19)15(18)20/h4-7,9,12,14,19H,8H2,1-3H3/b13-9-
InChIKeyZXSXZNVCDMAZFR-LCYFTJDESA-N
XLogP3.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate (CID 67975730) is tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)/C(=C\O)C2Cc3ccccc3C21.
What is the InChIKey of tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?
The InChIKey is ZXSXZNVCDMAZFR-LCYFTJDESA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(2,3)22-16(21)18-14-11-7-5-4-6-10(11)8-12(14)13(9-19)15(18)20/h4-7,9,12,14,19H,8H2,1-3H3/b13-9-.
What are the key properties of tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?
tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 67975730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).