tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+)

C15H19FeNO2 — CID 44630163

IUPACtert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+)
SMILESCC(C)(C)OC(=O)Nc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C10H14NO2.C5H5.Fe/c1-10(2,3)13-9(12)11-8-6-4-5-7-8;1-2-4-5-3-1;/h4-7H,1-3H3,(H,11,12);1-5H;/q2*-1;+2
InChIKeyJDCPJRGAIUXBOX-UHFFFAOYSA-N
MW301.17 g/mol
LogP4.16
Rot. Bonds1

About tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+)

tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+) (PubChem CID 44630163) has the molecular formula C15H19FeNO2 and a molecular weight of 301.17 g/mol. Its IUPAC name is tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Nametert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+)
PubChem CID44630163
Molecular FormulaC15H19FeNO2
Molecular Weight301.17 g/mol
Exact Mass301.08
IUPAC Nametert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+)
SMILESCC(C)(C)OC(=O)Nc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C10H14NO2.C5H5.Fe/c1-10(2,3)13-9(12)11-8-6-4-5-7-8;1-2-4-5-3-1;/h4-7H,1-3H3,(H,11,12);1-5H;/q2*-1;+2
InChIKeyJDCPJRGAIUXBOX-UHFFFAOYSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

bis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron
CID 175687815
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tert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+)
CID 161014391
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+) (CID 44630163) is tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+) is CC(C)(C)OC(=O)Nc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is JDCPJRGAIUXBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO2.C5H5.Fe/c1-10(2,3)13-9(12)11-8-6-4-5-7-8;1-2-4-5-3-1;/h4-7H,1-3H3,(H,11,12);1-5H;/q2*-1;+2.
What are the key properties of tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+)?
tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 301.17 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 44630163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).