(9S)-9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one

C12H19BrN2O2 — CID 150797876

IUPAC(9S)-9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one
SMILESCCC(=O)CCCCC[C@H](N)c1ncc(Br)o1
InChIInChI=1S/C12H19BrN2O2/c1-2-9(16)6-4-3-5-7-10(14)12-15-8-11(13)17-12/h8,10H,2-7,14H2,1H3/t10-/m0/s1
InChIKeyKFFMLZYPMUGGOC-JTQLQIEISA-N
MW303.20 g/mol
LogP3.37
Rot. Bonds8

About (9S)-9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one

(9S)-9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one (PubChem CID 150797876) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is (9S)-9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one.

Molecular Properties

Compound Name(9S)-9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one
PubChem CID150797876
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name(9S)-9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one
SMILESCCC(=O)CCCCC[C@H](N)c1ncc(Br)o1
InChIInChI=1S/C12H19BrN2O2/c1-2-9(16)6-4-3-5-7-10(14)12-15-8-11(13)17-12/h8,10H,2-7,14H2,1H3/t10-/m0/s1
InChIKeyKFFMLZYPMUGGOC-JTQLQIEISA-N
XLogP3.37
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 162506679
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CID 162506698
CID 162506698
CID 162506821
CID 162506821
CID 163830731
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CID 166726408
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CID 166729365
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CID 166729366
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CID 114182386
CID 114182386

Frequently Asked Questions

What is the IUPAC name of (9S)-9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one?
The IUPAC name of (9S)-9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one (CID 150797876) is (9S)-9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one.
What is the SMILES notation for (9S)-9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one?
The canonical SMILES for (9S)-9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one is CCC(=O)CCCCC[C@H](N)c1ncc(Br)o1.
What is the InChIKey of (9S)-9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one?
The InChIKey is KFFMLZYPMUGGOC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-2-9(16)6-4-3-5-7-10(14)12-15-8-11(13)17-12/h8,10H,2-7,14H2,1H3/t10-/m0/s1.
What are the key properties of (9S)-9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one?
(9S)-9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one has a molecular weight of 303.20 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-amino-9-(5-bromo-1,3-oxazol-2-yl)nonan-3-one is sourced from PubChem (CID 150797876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).