3-[2-(cyclohexen-1-yl)ethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid

C13H18F3NO3 — CID 82325868

IUPAC3-[2-(cyclohexen-1-yl)ethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)CCN(CCC1=CCCCC1)C(=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO3/c14-13(15,16)12(20)17(9-7-11(18)19)8-6-10-4-2-1-3-5-10/h4H,1-3,5-9H2,(H,18,19)
InChIKeyMOIJHHZHAAGYAC-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.74
Rot. Bonds6

About 3-[2-(cyclohexen-1-yl)ethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid

3-[2-(cyclohexen-1-yl)ethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 82325868) has the molecular formula C13H18F3NO3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID82325868
Molecular FormulaC13H18F3NO3
Molecular Weight293.28 g/mol
Exact Mass293.12
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)CCN(CCC1=CCCCC1)C(=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO3/c14-13(15,16)12(20)17(9-7-11(18)19)8-6-10-4-2-1-3-5-10/h4H,1-3,5-9H2,(H,18,19)
InChIKeyMOIJHHZHAAGYAC-UHFFFAOYSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclohexen-1-yl)ethyl-(2-methylpropanoyl)amino]propanoic acid
CID 82323648
3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 82323978
3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid
CID 82323533
4-[2-(cyclohexen-1-yl)ethylamino]butanoic acid
CID 62324339
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide
CID 113116812
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(2,6-dichlorophenyl)propanamide
CID 113116856
N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]benzamide
CID 113053040
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide
CID 113116811
5-[2-(cyclohexen-1-yl)ethylamino]-5-oxopentanoic acid
CID 2932918
3-[2-(cyclopenten-1-yl)ethylamino]propanoic acid
CID 106173967
3-[[2-(cyclohexen-1-yl)acetyl]-cyclopropylamino]propanoic acid
CID 63564407
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(2,3-dichlorophenyl)propanamide
CID 113116857

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 82325868) is 3-[2-(cyclohexen-1-yl)ethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is O=C(O)CCN(CCC1=CCCCC1)C(=O)C(F)(F)F.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is MOIJHHZHAAGYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3/c14-13(15,16)12(20)17(9-7-11(18)19)8-6-10-4-2-1-3-5-10/h4H,1-3,5-9H2,(H,18,19).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-[2-(cyclohexen-1-yl)ethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 293.28 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 82325868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).