(8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one

C14H21BrN2O2 — CID 162506679

IUPAC(8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one
SMILESN[C@@H](CCCCCC(=O)CC1CC1)c1ncc(Br)o1
InChIInChI=1S/C14H21BrN2O2/c15-13-9-17-14(19-13)12(16)5-3-1-2-4-11(18)8-10-6-7-10/h9-10,12H,1-8,16H2/t12-/m0/s1
InChIKeyKPQFUSPVUVXLBX-LBPRGKRZSA-N
MW329.24 g/mol
LogP3.76
Rot. Bonds9

About (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one

(8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one (PubChem CID 162506679) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one.

Molecular Properties

Compound Name(8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one
PubChem CID162506679
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name(8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one
SMILESN[C@@H](CCCCCC(=O)CC1CC1)c1ncc(Br)o1
InChIInChI=1S/C14H21BrN2O2/c15-13-9-17-14(19-13)12(16)5-3-1-2-4-11(18)8-10-6-7-10/h9-10,12H,1-8,16H2/t12-/m0/s1
InChIKeyKPQFUSPVUVXLBX-LBPRGKRZSA-N
XLogP3.76
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one?
The IUPAC name of (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one (CID 162506679) is (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one.
What is the SMILES notation for (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one?
The canonical SMILES for (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one is N[C@@H](CCCCCC(=O)CC1CC1)c1ncc(Br)o1.
What is the InChIKey of (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one?
The InChIKey is KPQFUSPVUVXLBX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c15-13-9-17-14(19-13)12(16)5-3-1-2-4-11(18)8-10-6-7-10/h9-10,12H,1-8,16H2/t12-/m0/s1.
What are the key properties of (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one?
(8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one has a molecular weight of 329.24 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-amino-8-(5-bromo-1,3-oxazol-2-yl)-1-cyclopropyloctan-2-one is sourced from PubChem (CID 162506679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).