3-amino-N-[(2S)-butan-2-yl]-5,5-difluoro-2-oxopentanamide

C9H16F2N2O2 — CID 87111851

IUPAC3-amino-N-[(2S)-butan-2-yl]-5,5-difluoro-2-oxopentanamide
SMILESCC[C@H](C)NC(=O)C(=O)C(N)CC(F)F
InChIInChI=1S/C9H16F2N2O2/c1-3-5(2)13-9(15)8(14)6(12)4-7(10)11/h5-7H,3-4,12H2,1-2H3,(H,13,15)/t5-,6?/m0/s1
InChIKeyXLBUOJPBPXIOIR-ZBHICJROSA-N
MW222.23 g/mol
LogP0.45
Rot. Bonds6

About 3-amino-N-[(2S)-butan-2-yl]-5,5-difluoro-2-oxopentanamide

3-amino-N-[(2S)-butan-2-yl]-5,5-difluoro-2-oxopentanamide (PubChem CID 87111851) has the molecular formula C9H16F2N2O2 and a molecular weight of 222.23 g/mol. Its IUPAC name is 3-amino-N-[(2S)-butan-2-yl]-5,5-difluoro-2-oxopentanamide.

Molecular Properties

Compound Name3-amino-N-[(2S)-butan-2-yl]-5,5-difluoro-2-oxopentanamide
PubChem CID87111851
Molecular FormulaC9H16F2N2O2
Molecular Weight222.23 g/mol
Exact Mass222.12
IUPAC Name3-amino-N-[(2S)-butan-2-yl]-5,5-difluoro-2-oxopentanamide
SMILESCC[C@H](C)NC(=O)C(=O)C(N)CC(F)F
InChIInChI=1S/C9H16F2N2O2/c1-3-5(2)13-9(15)8(14)6(12)4-7(10)11/h5-7H,3-4,12H2,1-2H3,(H,13,15)/t5-,6?/m0/s1
InChIKeyXLBUOJPBPXIOIR-ZBHICJROSA-N
XLogP0.45
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2S)-butan-2-yl]-5,5-difluoro-2-oxopentanamide?
The IUPAC name of 3-amino-N-[(2S)-butan-2-yl]-5,5-difluoro-2-oxopentanamide (CID 87111851) is 3-amino-N-[(2S)-butan-2-yl]-5,5-difluoro-2-oxopentanamide.
What is the SMILES notation for 3-amino-N-[(2S)-butan-2-yl]-5,5-difluoro-2-oxopentanamide?
The canonical SMILES for 3-amino-N-[(2S)-butan-2-yl]-5,5-difluoro-2-oxopentanamide is CC[C@H](C)NC(=O)C(=O)C(N)CC(F)F.
What is the InChIKey of 3-amino-N-[(2S)-butan-2-yl]-5,5-difluoro-2-oxopentanamide?
The InChIKey is XLBUOJPBPXIOIR-ZBHICJROSA-N. The full InChI is InChI=1S/C9H16F2N2O2/c1-3-5(2)13-9(15)8(14)6(12)4-7(10)11/h5-7H,3-4,12H2,1-2H3,(H,13,15)/t5-,6?/m0/s1.
What are the key properties of 3-amino-N-[(2S)-butan-2-yl]-5,5-difluoro-2-oxopentanamide?
3-amino-N-[(2S)-butan-2-yl]-5,5-difluoro-2-oxopentanamide has a molecular weight of 222.23 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2S)-butan-2-yl]-5,5-difluoro-2-oxopentanamide is sourced from PubChem (CID 87111851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).