bis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron

C20H28FeN2O4-2 — CID 175687815

IUPACbis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron
SMILESCC(C)(C)OC(=O)Nc1ccc[cH-]1.CC(C)(C)OC(=O)Nc1ccc[cH-]1.[Fe]
InChIInChI=1S/2C10H14NO2.Fe/c2*1-10(2,3)13-9(12)11-8-6-4-5-7-8;/h2*4-7H,1-3H3,(H,11,12);/q2*-1;
InChIKeyLNNKCVRNODOIMQ-UHFFFAOYSA-N
MW416.30 g/mol
LogP5.50
Rot. Bonds2

About bis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron

bis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron (PubChem CID 175687815) has the molecular formula C20H28FeN2O4-2 and a molecular weight of 416.30 g/mol. Its IUPAC name is bis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron.

Molecular Properties

Compound Namebis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron
PubChem CID175687815
Molecular FormulaC20H28FeN2O4-2
Molecular Weight416.30 g/mol
Exact Mass416.14
IUPAC Namebis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron
SMILESCC(C)(C)OC(=O)Nc1ccc[cH-]1.CC(C)(C)OC(=O)Nc1ccc[cH-]1.[Fe]
InChIInChI=1S/2C10H14NO2.Fe/c2*1-10(2,3)13-9(12)11-8-6-4-5-7-8;/h2*4-7H,1-3H3,(H,11,12);/q2*-1;
InChIKeyLNNKCVRNODOIMQ-UHFFFAOYSA-N
XLogP5.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.30
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+)
CID 44630163
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
tert-butyl N-(2-chlorobenzoyl)carbamate
CID 140878254
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-(2-amino-6-fluorophenyl)carbamate
CID 10082408
methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 69368154
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl N-(4-methoxybenzoyl)carbamate
CID 14221825
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[(2-methylbenzoyl)amino]carbamate
CID 2218283

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron?
The IUPAC name of bis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron (CID 175687815) is bis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron.
What is the SMILES notation for bis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron?
The canonical SMILES for bis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron is CC(C)(C)OC(=O)Nc1ccc[cH-]1.CC(C)(C)OC(=O)Nc1ccc[cH-]1.[Fe].
What is the InChIKey of bis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron?
The InChIKey is LNNKCVRNODOIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14NO2.Fe/c2*1-10(2,3)13-9(12)11-8-6-4-5-7-8;/h2*4-7H,1-3H3,(H,11,12);/q2*-1;.
What are the key properties of bis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron?
bis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron has a molecular weight of 416.30 g/mol, XLogP of 5.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate);iron is sourced from PubChem (CID 175687815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).