[4-[2-fluoroethylcarbamoyl(nitroso)amino]cyclohexyl]methyl acetate

C12H20FN3O4 — CID 24847556

IUPAC[4-[2-fluoroethylcarbamoyl(nitroso)amino]cyclohexyl]methyl acetate
SMILESCC(=O)OCC1CCC(N(N=O)C(=O)NCCF)CC1
InChIInChI=1S/C12H20FN3O4/c1-9(17)20-8-10-2-4-11(5-3-10)16(15-19)12(18)14-7-6-13/h10-11H,2-8H2,1H3,(H,14,18)
InChIKeyPUSKXLDSEVUVSN-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.77
Rot. Bonds6

About [4-[2-fluoroethylcarbamoyl(nitroso)amino]cyclohexyl]methyl acetate

[4-[2-fluoroethylcarbamoyl(nitroso)amino]cyclohexyl]methyl acetate (PubChem CID 24847556) has the molecular formula C12H20FN3O4 and a molecular weight of 289.31 g/mol. Its IUPAC name is [4-[2-fluoroethylcarbamoyl(nitroso)amino]cyclohexyl]methyl acetate.

Molecular Properties

Compound Name[4-[2-fluoroethylcarbamoyl(nitroso)amino]cyclohexyl]methyl acetate
PubChem CID24847556
Molecular FormulaC12H20FN3O4
Molecular Weight289.31 g/mol
Exact Mass289.14
IUPAC Name[4-[2-fluoroethylcarbamoyl(nitroso)amino]cyclohexyl]methyl acetate
SMILESCC(=O)OCC1CCC(N(N=O)C(=O)NCCF)CC1
InChIInChI=1S/C12H20FN3O4/c1-9(17)20-8-10-2-4-11(5-3-10)16(15-19)12(18)14-7-6-13/h10-11H,2-8H2,1H3,(H,14,18)
InChIKeyPUSKXLDSEVUVSN-UHFFFAOYSA-N
XLogP1.77
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoroethylcarbamoyl(nitroso)amino]cyclohexyl]methyl acetate?
The IUPAC name of [4-[2-fluoroethylcarbamoyl(nitroso)amino]cyclohexyl]methyl acetate (CID 24847556) is [4-[2-fluoroethylcarbamoyl(nitroso)amino]cyclohexyl]methyl acetate.
What is the SMILES notation for [4-[2-fluoroethylcarbamoyl(nitroso)amino]cyclohexyl]methyl acetate?
The canonical SMILES for [4-[2-fluoroethylcarbamoyl(nitroso)amino]cyclohexyl]methyl acetate is CC(=O)OCC1CCC(N(N=O)C(=O)NCCF)CC1.
What is the InChIKey of [4-[2-fluoroethylcarbamoyl(nitroso)amino]cyclohexyl]methyl acetate?
The InChIKey is PUSKXLDSEVUVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3O4/c1-9(17)20-8-10-2-4-11(5-3-10)16(15-19)12(18)14-7-6-13/h10-11H,2-8H2,1H3,(H,14,18).
What are the key properties of [4-[2-fluoroethylcarbamoyl(nitroso)amino]cyclohexyl]methyl acetate?
[4-[2-fluoroethylcarbamoyl(nitroso)amino]cyclohexyl]methyl acetate has a molecular weight of 289.31 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoroethylcarbamoyl(nitroso)amino]cyclohexyl]methyl acetate is sourced from PubChem (CID 24847556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).