ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate

C9H14F3NO4 — CID 2781153

IUPACethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCCC(=O)NC(O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-3-5-6(14)13-8(16,9(10,11)12)7(15)17-4-2/h16H,3-5H2,1-2H3,(H,13,14)
InChIKeySRWJCYPEXYCHCF-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.72
Rot. Bonds5

About ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 2781153) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID2781153
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Nameethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCCC(=O)NC(O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-3-5-6(14)13-8(16,9(10,11)12)7(15)17-4-2/h16H,3-5H2,1-2H3,(H,13,14)
InChIKeySRWJCYPEXYCHCF-UHFFFAOYSA-N
XLogP0.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate
CID 7037438
ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate
CID 4298119
[(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 7129702
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate
CID 7195963
ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2729392
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156762113
ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 3573557
ethyl 2-chloro-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 545806
N-(2-ethoxypropan-2-yl)butanamide
CID 90731701
ethyl 2,2-diethyl-3-oxohexanoate
CID 79554776

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate (CID 2781153) is ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate is CCCC(=O)NC(O)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is SRWJCYPEXYCHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-3-5-6(14)13-8(16,9(10,11)12)7(15)17-4-2/h16H,3-5H2,1-2H3,(H,13,14).
What are the key properties of ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 257.21 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 2781153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).