ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate

C17H23F3N2O4 — CID 40553046

IUPACethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate
SMILESCCCCOc1ccc(N[C@](NC(C)=O)(C(=O)OCC)C(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O4/c1-4-6-11-26-14-9-7-13(8-10-14)22-16(17(18,19)20,21-12(3)23)15(24)25-5-2/h7-10,22H,4-6,11H2,1-3H3,(H,21,23)/t16-/m1/s1
InChIKeyPYNZFQNLFOYVGY-MRXNPFEDSA-N
MW376.38 g/mol
LogP3.24
Rot. Bonds9

About ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate

ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate (PubChem CID 40553046) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate
PubChem CID40553046
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Nameethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate
SMILESCCCCOc1ccc(N[C@](NC(C)=O)(C(=O)OCC)C(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O4/c1-4-6-11-26-14-9-7-13(8-10-14)22-16(17(18,19)20,21-12(3)23)15(24)25-5-2/h7-10,22H,4-6,11H2,1-3H3,(H,21,23)/t16-/m1/s1
InChIKeyPYNZFQNLFOYVGY-MRXNPFEDSA-N
XLogP3.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 7360801
ethyl 2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 546625
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl (2R)-2-[4-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 40781151
ethyl 4-[[(2S)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560101
ethyl 2-acetamido-2-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate
CID 3237630
ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate
CID 540538
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate
CID 7037440
ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate
CID 4228459
ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
CID 26501754
ethyl 3,3,3-trifluoro-2-(4-methylanilino)-2-(phenylmethoxycarbonylamino)propanoate
CID 3654902

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate (CID 40553046) is ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate is CCCCOc1ccc(N[C@](NC(C)=O)(C(=O)OCC)C(F)(F)F)cc1.
What is the InChIKey of ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate?
The InChIKey is PYNZFQNLFOYVGY-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23F3N2O4/c1-4-6-11-26-14-9-7-13(8-10-14)22-16(17(18,19)20,21-12(3)23)15(24)25-5-2/h7-10,22H,4-6,11H2,1-3H3,(H,21,23)/t16-/m1/s1.
What are the key properties of ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate?
ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate has a molecular weight of 376.38 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 40553046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).