N-[3-[(2-bromoacetyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-cyclobutyloxyacetamide

C13H19BrN2O3 — CID 139512703

IUPACN-[3-[(2-bromoacetyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-cyclobutyloxyacetamide
SMILESO=C(CBr)NC12CC(NC(=O)COC3CCC3)(C1)C2
InChIInChI=1S/C13H19BrN2O3/c14-4-10(17)15-12-6-13(7-12,8-12)16-11(18)5-19-9-2-1-3-9/h9H,1-8H2,(H,15,17)(H,16,18)
InChIKeyCUIRNULWYWAQJF-UHFFFAOYSA-N
MW331.21 g/mol
LogP0.86
Rot. Bonds6

About N-[3-[(2-bromoacetyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-cyclobutyloxyacetamide

N-[3-[(2-bromoacetyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-cyclobutyloxyacetamide (PubChem CID 139512703) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is N-[3-[(2-bromoacetyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-cyclobutyloxyacetamide.

Molecular Properties

Compound NameN-[3-[(2-bromoacetyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-cyclobutyloxyacetamide
PubChem CID139512703
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC NameN-[3-[(2-bromoacetyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-cyclobutyloxyacetamide
SMILESO=C(CBr)NC12CC(NC(=O)COC3CCC3)(C1)C2
InChIInChI=1S/C13H19BrN2O3/c14-4-10(17)15-12-6-13(7-12,8-12)16-11(18)5-19-9-2-1-3-9/h9H,1-8H2,(H,15,17)(H,16,18)
InChIKeyCUIRNULWYWAQJF-UHFFFAOYSA-N
XLogP0.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-bromoacetyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-cyclobutyloxyacetamide?
The IUPAC name of N-[3-[(2-bromoacetyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-cyclobutyloxyacetamide (CID 139512703) is N-[3-[(2-bromoacetyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-cyclobutyloxyacetamide.
What is the SMILES notation for N-[3-[(2-bromoacetyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-cyclobutyloxyacetamide?
The canonical SMILES for N-[3-[(2-bromoacetyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-cyclobutyloxyacetamide is O=C(CBr)NC12CC(NC(=O)COC3CCC3)(C1)C2.
What is the InChIKey of N-[3-[(2-bromoacetyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-cyclobutyloxyacetamide?
The InChIKey is CUIRNULWYWAQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c14-4-10(17)15-12-6-13(7-12,8-12)16-11(18)5-19-9-2-1-3-9/h9H,1-8H2,(H,15,17)(H,16,18).
What are the key properties of N-[3-[(2-bromoacetyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-cyclobutyloxyacetamide?
N-[3-[(2-bromoacetyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-cyclobutyloxyacetamide has a molecular weight of 331.21 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-bromoacetyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-cyclobutyloxyacetamide is sourced from PubChem (CID 139512703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).