tert-butyl N-[(5E)-5-benzylidene-4-oxocyclopent-2-en-1-yl]carbamate

C17H19NO3 — CID 10401677

IUPACtert-butyl N-[(5E)-5-benzylidene-4-oxocyclopent-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=CC(=O)/C1=C/c1ccccc1
InChIInChI=1S/C17H19NO3/c1-17(2,3)21-16(20)18-14-9-10-15(19)13(14)11-12-7-5-4-6-8-12/h4-11,14H,1-3H3,(H,18,20)/b13-11+
InChIKeyCKBQEJRDEZZXQG-ACCUITESSA-N
MW285.34 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl N-[(5E)-5-benzylidene-4-oxocyclopent-2-en-1-yl]carbamate

tert-butyl N-[(5E)-5-benzylidene-4-oxocyclopent-2-en-1-yl]carbamate (PubChem CID 10401677) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is tert-butyl N-[(5E)-5-benzylidene-4-oxocyclopent-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5E)-5-benzylidene-4-oxocyclopent-2-en-1-yl]carbamate
PubChem CID10401677
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Nametert-butyl N-[(5E)-5-benzylidene-4-oxocyclopent-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=CC(=O)/C1=C/c1ccccc1
InChIInChI=1S/C17H19NO3/c1-17(2,3)21-16(20)18-14-9-10-15(19)13(14)11-12-7-5-4-6-8-12/h4-11,14H,1-3H3,(H,18,20)/b13-11+
InChIKeyCKBQEJRDEZZXQG-ACCUITESSA-N
XLogP3.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5E)-5-benzylidene-4-oxocyclopent-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(5E)-5-benzylidene-4-oxocyclopent-2-en-1-yl]carbamate (CID 10401677) is tert-butyl N-[(5E)-5-benzylidene-4-oxocyclopent-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5E)-5-benzylidene-4-oxocyclopent-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5E)-5-benzylidene-4-oxocyclopent-2-en-1-yl]carbamate is CC(C)(C)OC(=O)NC1C=CC(=O)/C1=C/c1ccccc1.
What is the InChIKey of tert-butyl N-[(5E)-5-benzylidene-4-oxocyclopent-2-en-1-yl]carbamate?
The InChIKey is CKBQEJRDEZZXQG-ACCUITESSA-N. The full InChI is InChI=1S/C17H19NO3/c1-17(2,3)21-16(20)18-14-9-10-15(19)13(14)11-12-7-5-4-6-8-12/h4-11,14H,1-3H3,(H,18,20)/b13-11+.
What are the key properties of tert-butyl N-[(5E)-5-benzylidene-4-oxocyclopent-2-en-1-yl]carbamate?
tert-butyl N-[(5E)-5-benzylidene-4-oxocyclopent-2-en-1-yl]carbamate has a molecular weight of 285.34 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5E)-5-benzylidene-4-oxocyclopent-2-en-1-yl]carbamate is sourced from PubChem (CID 10401677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).