ethyl 2-(butanoylamino)-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate

C13H23F3N2O3 — CID 541589

IUPACethyl 2-(butanoylamino)-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate
SMILESCCCC(=O)NC(NC(C)CC)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-5-8-10(19)18-12(13(14,15)16,11(20)21-7-3)17-9(4)6-2/h9,17H,5-8H2,1-4H3,(H,18,19)
InChIKeyZYPBLNQNTCLJSW-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.11
Rot. Bonds8

About ethyl 2-(butanoylamino)-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate

ethyl 2-(butanoylamino)-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate (PubChem CID 541589) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 2-(butanoylamino)-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-(butanoylamino)-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate
PubChem CID541589
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC Nameethyl 2-(butanoylamino)-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate
SMILESCCCC(=O)NC(NC(C)CC)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-5-8-10(19)18-12(13(14,15)16,11(20)21-7-3)17-9(4)6-2/h9,17H,5-8H2,1-4H3,(H,18,19)
InChIKeyZYPBLNQNTCLJSW-UHFFFAOYSA-N
XLogP2.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.11
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-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
N-(Heptafluorobutyryl)alanine propyl ester
CID 617675
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-2-(isopropylamino)-2-((3-methylbutanoyl)amino)propanoate
CID 389156
Ethyl 2-(butanoylamino)-2-(cyclohexylamino)-3,3,3-trifluoro-propanoate
CID 389158

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butanoylamino)-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-(butanoylamino)-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate (CID 541589) is ethyl 2-(butanoylamino)-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-(butanoylamino)-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-(butanoylamino)-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate is CCCC(=O)NC(NC(C)CC)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(butanoylamino)-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate?
The InChIKey is ZYPBLNQNTCLJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O3/c1-5-8-10(19)18-12(13(14,15)16,11(20)21-7-3)17-9(4)6-2/h9,17H,5-8H2,1-4H3,(H,18,19).
What are the key properties of ethyl 2-(butanoylamino)-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate?
ethyl 2-(butanoylamino)-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate has a molecular weight of 312.33 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butanoylamino)-2-(butan-2-ylamino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 541589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).