tert-butyl 3-ethylidene-2-oxo-4,6a-dihydro-3aH-cyclopenta[b]pyrrole-1-carboxylate

C14H19NO3 — CID 123377356

IUPACtert-butyl 3-ethylidene-2-oxo-4,6a-dihydro-3aH-cyclopenta[b]pyrrole-1-carboxylate
SMILESCC=C1C(=O)N(C(=O)OC(C)(C)C)C2C=CCC12
InChIInChI=1S/C14H19NO3/c1-5-9-10-7-6-8-11(10)15(12(9)16)13(17)18-14(2,3)4/h5-6,8,10-11H,7H2,1-4H3
InChIKeyNZPSDXNQRHMJJK-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.65
Rot. Bonds

About tert-butyl 3-ethylidene-2-oxo-4,6a-dihydro-3aH-cyclopenta[b]pyrrole-1-carboxylate

tert-butyl 3-ethylidene-2-oxo-4,6a-dihydro-3aH-cyclopenta[b]pyrrole-1-carboxylate (PubChem CID 123377356) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl 3-ethylidene-2-oxo-4,6a-dihydro-3aH-cyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethylidene-2-oxo-4,6a-dihydro-3aH-cyclopenta[b]pyrrole-1-carboxylate
PubChem CID123377356
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nametert-butyl 3-ethylidene-2-oxo-4,6a-dihydro-3aH-cyclopenta[b]pyrrole-1-carboxylate
SMILESCC=C1C(=O)N(C(=O)OC(C)(C)C)C2C=CCC12
InChIInChI=1S/C14H19NO3/c1-5-9-10-7-6-8-11(10)15(12(9)16)13(17)18-14(2,3)4/h5-6,8,10-11H,7H2,1-4H3
InChIKeyNZPSDXNQRHMJJK-UHFFFAOYSA-N
XLogP2.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 3-ethylidene-2-oxo-4,6a-dihydro-3aH-cyclopenta[b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-ethylidene-2-oxo-4,6a-dihydro-3aH-cyclopenta[b]pyrrole-1-carboxylate (CID 123377356) is tert-butyl 3-ethylidene-2-oxo-4,6a-dihydro-3aH-cyclopenta[b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethylidene-2-oxo-4,6a-dihydro-3aH-cyclopenta[b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethylidene-2-oxo-4,6a-dihydro-3aH-cyclopenta[b]pyrrole-1-carboxylate is CC=C1C(=O)N(C(=O)OC(C)(C)C)C2C=CCC12.
What is the InChIKey of tert-butyl 3-ethylidene-2-oxo-4,6a-dihydro-3aH-cyclopenta[b]pyrrole-1-carboxylate?
The InChIKey is NZPSDXNQRHMJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-9-10-7-6-8-11(10)15(12(9)16)13(17)18-14(2,3)4/h5-6,8,10-11H,7H2,1-4H3.
What are the key properties of tert-butyl 3-ethylidene-2-oxo-4,6a-dihydro-3aH-cyclopenta[b]pyrrole-1-carboxylate?
tert-butyl 3-ethylidene-2-oxo-4,6a-dihydro-3aH-cyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethylidene-2-oxo-4,6a-dihydro-3aH-cyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 123377356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).