4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid

C11H17F2NO3 — CID 19840695

IUPAC4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid
SMILESNC(CC1CCCCC1)C(=O)C(F)(F)C(=O)O
InChIInChI=1S/C11H17F2NO3/c12-11(13,10(16)17)9(15)8(14)6-7-4-2-1-3-5-7/h7-8H,1-6,14H2,(H,16,17)
InChIKeyLNHSRDSMCWBDOQ-UHFFFAOYSA-N
MW249.26 g/mol
LogP1.57
Rot. Bonds5

About 4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid

4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid (PubChem CID 19840695) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is 4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid
PubChem CID19840695
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Name4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid
SMILESNC(CC1CCCCC1)C(=O)C(F)(F)C(=O)O
InChIInChI=1S/C11H17F2NO3/c12-11(13,10(16)17)9(15)8(14)6-7-4-2-1-3-5-7/h7-8H,1-6,14H2,(H,16,17)
InChIKeyLNHSRDSMCWBDOQ-UHFFFAOYSA-N
XLogP1.57
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-1-cyclohexyl-4,4-dimethylpentan-3-one
CID 121368311
3-amino-4-cyclohexylbutan-2-one
CID 20668322
(2R)-2-amino-3-cyclohexyl-N-methylidenepropanamide
CID 166777668
2-amino-4-cyclohexylbutanoic acid;2,2,2-trifluoroacetic acid
CID 70021920
2-amino-3-cyclohexylpropanoic acid;2-amino-4,4-dimethylpentanoic acid
CID 175070006
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
2-amino-3-cyclohexyl-N,N-dimethylpropanamide
CID 83618462
2-amino-3-cyclohexyl-N-[(3-hydroxycyclobutyl)methyl]propanamide
CID 114264790
2-amino-3-cyclobutylpropanamide
CID 65458295
(2S)-2-amino-3-cyclohexyl-1-phenylpropan-1-one
CID 101260297
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
2-amino-3-cyclopropylpropanoic acid
CID 519178

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid?
The IUPAC name of 4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid (CID 19840695) is 4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid?
The canonical SMILES for 4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid is NC(CC1CCCCC1)C(=O)C(F)(F)C(=O)O.
What is the InChIKey of 4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid?
The InChIKey is LNHSRDSMCWBDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO3/c12-11(13,10(16)17)9(15)8(14)6-7-4-2-1-3-5-7/h7-8H,1-6,14H2,(H,16,17).
What are the key properties of 4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid?
4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid has a molecular weight of 249.26 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid is sourced from PubChem (CID 19840695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).