carbon monoxide;iron;methyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate

C16H19FeNO7 — CID 134900271

IUPACcarbon monoxide;iron;methyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C[C@@H](NC(=O)OC(C)(C)C)C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C13H19NO4.3CO.Fe/c1-13(2,3)18-12(16)14-10-7-5-6-9(8-10)11(15)17-4;3*1-2;/h5-7,10H,8H2,1-4H3,(H,14,16);;;;/t10-;;;;/m1..../s1
InChIKeyJVXDDTPYCLSPGG-USOZLSCGSA-N
MW393.17 g/mol
LogP1.82
Rot. Bonds2

About carbon monoxide;iron;methyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate

carbon monoxide;iron;methyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate (PubChem CID 134900271) has the molecular formula C16H19FeNO7 and a molecular weight of 393.17 g/mol. Its IUPAC name is carbon monoxide;iron;methyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namecarbon monoxide;iron;methyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate
PubChem CID134900271
Molecular FormulaC16H19FeNO7
Molecular Weight393.17 g/mol
Exact Mass393.05
IUPAC Namecarbon monoxide;iron;methyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C[C@@H](NC(=O)OC(C)(C)C)C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C13H19NO4.3CO.Fe/c1-13(2,3)18-12(16)14-10-7-5-6-9(8-10)11(15)17-4;3*1-2;/h5-7,10H,8H2,1-4H3,(H,14,16);;;;/t10-;;;;/m1..../s1
InChIKeyJVXDDTPYCLSPGG-USOZLSCGSA-N
XLogP1.82
TPSA124.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.17
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;methyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of carbon monoxide;iron;methyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate (CID 134900271) is carbon monoxide;iron;methyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for carbon monoxide;iron;methyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for carbon monoxide;iron;methyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=C[C@@H](NC(=O)OC(C)(C)C)C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;methyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is JVXDDTPYCLSPGG-USOZLSCGSA-N. The full InChI is InChI=1S/C13H19NO4.3CO.Fe/c1-13(2,3)18-12(16)14-10-7-5-6-9(8-10)11(15)17-4;3*1-2;/h5-7,10H,8H2,1-4H3,(H,14,16);;;;/t10-;;;;/m1..../s1.
What are the key properties of carbon monoxide;iron;methyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate?
carbon monoxide;iron;methyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 393.17 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;methyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 134900271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).