ethyl 2-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropanoate

C13H21F3N2O3 — CID 574658

IUPACethyl 2-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(C)=O)(NC1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-3-21-11(20)12(13(14,15)16,17-9(2)19)18-10-7-5-4-6-8-10/h10,18H,3-8H2,1-2H3,(H,17,19)
InChIKeyLGACQGXFILSXSW-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.87
Rot. Bonds5

About ethyl 2-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropanoate

ethyl 2-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropanoate (PubChem CID 574658) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is ethyl 2-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropanoate
PubChem CID574658
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Nameethyl 2-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(C)=O)(NC1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-3-21-11(20)12(13(14,15)16,17-9(2)19)18-10-7-5-4-6-8-10/h10,18H,3-8H2,1-2H3,(H,17,19)
InChIKeyLGACQGXFILSXSW-UHFFFAOYSA-N
XLogP1.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-acetamido-3,3,3-trifluoro-2-(isopropylamino)propionate
CID 539075
2-Acetylamino-3,3,3-trifluoro-2-(2-methoxy-ethylamino)-propionic acid ethyl ester
CID 3816115
Ethyl 2-butyramido-3,3,3-trifluoro-2-piperidinopropionate
CID 602257
Ethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropionate
CID 597945
Ethyl 2-butylamino-2-butyramido-3,3,3-trifluoropropionate
CID 597946
Ethyl 2-acetamido-3,3,3-trifluoro-2-piperidinopropionate
CID 602190
Ethyl 2-(cyclohexylcarbamoylamino)acetate
CID 1756877
Ethyl 3,3,3-trifluoro-2-(isopropylamino)-2-((3-methylbutanoyl)amino)propanoate
CID 389156
Ethyl 2-(butanoylamino)-2-(cyclohexylamino)-3,3,3-trifluoro-propanoate
CID 389158
ethyl (2R)-2-(butanoylamino)-3,3,3-trifluoro-2-piperidin-1-ylpropanoate
CID 29063085
ethyl (2S)-2-[(4,4-difluorocyclohexyl)carbamoylamino]propanoate
CID 129529114
Ethyl 2-butyramido-2-cyclopentylamino-3,3,3-trifluoropropionate
CID 539077

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropanoate (CID 574658) is ethyl 2-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropanoate is CCOC(=O)C(NC(C)=O)(NC1CCCCC1)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropanoate?
The InChIKey is LGACQGXFILSXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-3-21-11(20)12(13(14,15)16,17-9(2)19)18-10-7-5-4-6-8-10/h10,18H,3-8H2,1-2H3,(H,17,19).
What are the key properties of ethyl 2-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropanoate?
ethyl 2-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropanoate has a molecular weight of 310.32 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 574658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).