ethyl 2-acetamido-3,3,3-trifluoro-2-(propylamino)propanoate

C10H17F3N2O3 — CID 4642832

IUPACethyl 2-acetamido-3,3,3-trifluoro-2-(propylamino)propanoate
SMILESCCCNC(NC(C)=O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-4-6-14-9(10(11,12)13,15-7(3)16)8(17)18-5-2/h14H,4-6H2,1-3H3,(H,15,16)
InChIKeyMYHRKAUQLKMZLO-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.94
Rot. Bonds6

About ethyl 2-acetamido-3,3,3-trifluoro-2-(propylamino)propanoate

ethyl 2-acetamido-3,3,3-trifluoro-2-(propylamino)propanoate (PubChem CID 4642832) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is ethyl 2-acetamido-3,3,3-trifluoro-2-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3,3,3-trifluoro-2-(propylamino)propanoate
PubChem CID4642832
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Nameethyl 2-acetamido-3,3,3-trifluoro-2-(propylamino)propanoate
SMILESCCCNC(NC(C)=O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-4-6-14-9(10(11,12)13,15-7(3)16)8(17)18-5-2/h14H,4-6H2,1-3H3,(H,15,16)
InChIKeyMYHRKAUQLKMZLO-UHFFFAOYSA-N
XLogP0.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.94
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-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropanoate
CID 574658
Ethyl 2-butyramido-3,3,3-trifluoro-2-piperidinopropionate
CID 602257
Ethyl 2-acetamido-3,3,3-trifluoro-2-morpholinopropionate
CID 540218
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-2-(diethylamino)-3,3,3-trifluoropropionate
CID 597947
Ethyl 2-butyramido-3,3,3-trifluoro-2-morpholinopropionate
CID 389133
Ethyl 2-acetamido-3,3,3-trifluoro-2-piperidinopropionate
CID 602190
ethyl 3,3,3-trifluoro-N-(methylcarbamoyl)alaninate
CID 3359082
Ethyl 3,3,3-trifluoro-2-(isopropylamino)-2-((3-methylbutanoyl)amino)propanoate
CID 389156

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-(propylamino)propanoate?
The IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-(propylamino)propanoate (CID 4642832) is ethyl 2-acetamido-3,3,3-trifluoro-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 2-acetamido-3,3,3-trifluoro-2-(propylamino)propanoate?
The canonical SMILES for ethyl 2-acetamido-3,3,3-trifluoro-2-(propylamino)propanoate is CCCNC(NC(C)=O)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-3,3,3-trifluoro-2-(propylamino)propanoate?
The InChIKey is MYHRKAUQLKMZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-4-6-14-9(10(11,12)13,15-7(3)16)8(17)18-5-2/h14H,4-6H2,1-3H3,(H,15,16).
What are the key properties of ethyl 2-acetamido-3,3,3-trifluoro-2-(propylamino)propanoate?
ethyl 2-acetamido-3,3,3-trifluoro-2-(propylamino)propanoate has a molecular weight of 270.25 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3,3,3-trifluoro-2-(propylamino)propanoate is sourced from PubChem (CID 4642832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).