[(2-bromo-2-methylpropanoyl)-cyclooctylamino]carbamic acid

C13H23BrN2O3 — CID 67330262

IUPAC[(2-bromo-2-methylpropanoyl)-cyclooctylamino]carbamic acid
SMILESCC(C)(Br)C(=O)N(NC(=O)O)C1CCCCCCC1
InChIInChI=1S/C13H23BrN2O3/c1-13(2,14)11(17)16(15-12(18)19)10-8-6-4-3-5-7-9-10/h10,15H,3-9H2,1-2H3,(H,18,19)
InChIKeySNLFCVLZWHELKC-UHFFFAOYSA-N
MW335.24 g/mol
LogP3.28
Rot. Bonds2

About [(2-bromo-2-methylpropanoyl)-cyclooctylamino]carbamic acid

[(2-bromo-2-methylpropanoyl)-cyclooctylamino]carbamic acid (PubChem CID 67330262) has the molecular formula C13H23BrN2O3 and a molecular weight of 335.24 g/mol. Its IUPAC name is [(2-bromo-2-methylpropanoyl)-cyclooctylamino]carbamic acid.

Molecular Properties

Compound Name[(2-bromo-2-methylpropanoyl)-cyclooctylamino]carbamic acid
PubChem CID67330262
Molecular FormulaC13H23BrN2O3
Molecular Weight335.24 g/mol
Exact Mass334.09
IUPAC Name[(2-bromo-2-methylpropanoyl)-cyclooctylamino]carbamic acid
SMILESCC(C)(Br)C(=O)N(NC(=O)O)C1CCCCCCC1
InChIInChI=1S/C13H23BrN2O3/c1-13(2,14)11(17)16(15-12(18)19)10-8-6-4-3-5-7-9-10/h10,15H,3-9H2,1-2H3,(H,18,19)
InChIKeySNLFCVLZWHELKC-UHFFFAOYSA-N
XLogP3.28
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 [(2-bromo-2-methylpropanoyl)-cyclooctylamino]carbamic acid?
The IUPAC name of [(2-bromo-2-methylpropanoyl)-cyclooctylamino]carbamic acid (CID 67330262) is [(2-bromo-2-methylpropanoyl)-cyclooctylamino]carbamic acid.
What is the SMILES notation for [(2-bromo-2-methylpropanoyl)-cyclooctylamino]carbamic acid?
The canonical SMILES for [(2-bromo-2-methylpropanoyl)-cyclooctylamino]carbamic acid is CC(C)(Br)C(=O)N(NC(=O)O)C1CCCCCCC1.
What is the InChIKey of [(2-bromo-2-methylpropanoyl)-cyclooctylamino]carbamic acid?
The InChIKey is SNLFCVLZWHELKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O3/c1-13(2,14)11(17)16(15-12(18)19)10-8-6-4-3-5-7-9-10/h10,15H,3-9H2,1-2H3,(H,18,19).
What are the key properties of [(2-bromo-2-methylpropanoyl)-cyclooctylamino]carbamic acid?
[(2-bromo-2-methylpropanoyl)-cyclooctylamino]carbamic acid has a molecular weight of 335.24 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-bromo-2-methylpropanoyl)-cyclooctylamino]carbamic acid is sourced from PubChem (CID 67330262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).