[(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene)

C17H23FeNO-2 — CID 176550862

IUPAC[(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene)
SMILESCC(C)(C)[C@@H]1CNC(=[Fe])O1.c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C7H13NO.2C5H5.Fe/c1-7(2,3)6-4-8-5-9-6;2*1-2-4-5-3-1;/h6,8H,4H2,1-3H3;2*1-5H;/q;2*-1;/t6-;;;/m0.../s1
InChIKeyUCTREANINUQJAJ-GSUNZCPGSA-N
MW313.22 g/mol
LogP3.47
Rot. Bonds

About [(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene)

[(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene) (PubChem CID 176550862) has the molecular formula C17H23FeNO-2 and a molecular weight of 313.22 g/mol. Its IUPAC name is [(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene).

Molecular Properties

Compound Name[(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene)
PubChem CID176550862
Molecular FormulaC17H23FeNO-2
Molecular Weight313.22 g/mol
Exact Mass313.11
IUPAC Name[(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene)
SMILESCC(C)(C)[C@@H]1CNC(=[Fe])O1.c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C7H13NO.2C5H5.Fe/c1-7(2,3)6-4-8-5-9-6;2*1-2-4-5-3-1;/h6,8H,4H2,1-3H3;2*1-5H;/q;2*-1;/t6-;;;/m0.../s1
InChIKeyUCTREANINUQJAJ-GSUNZCPGSA-N
XLogP3.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of [(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene)?
The IUPAC name of [(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene) (CID 176550862) is [(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene).
What is the SMILES notation for [(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene)?
The canonical SMILES for [(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene) is CC(C)(C)[C@@H]1CNC(=[Fe])O1.c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of [(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene)?
The InChIKey is UCTREANINUQJAJ-GSUNZCPGSA-N. The full InChI is InChI=1S/C7H13NO.2C5H5.Fe/c1-7(2,3)6-4-8-5-9-6;2*1-2-4-5-3-1;/h6,8H,4H2,1-3H3;2*1-5H;/q;2*-1;/t6-;;;/m0.../s1.
What are the key properties of [(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene)?
[(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene) has a molecular weight of 313.22 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene) is sourced from PubChem (CID 176550862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).