ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate

C14H16F3NO5 — CID 2729392

IUPACethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(NC(=O)c1ccccc1OCC)C(F)(F)F
InChIInChI=1S/C14H16F3NO5/c1-3-22-10-8-6-5-7-9(10)11(19)18-13(21,14(15,16)17)12(20)23-4-2/h5-8,21H,3-4H2,1-2H3,(H,18,19)
InChIKeyFXPAOCAOUOPVJE-UHFFFAOYSA-N
MW335.28 g/mol
LogP1.63
Rot. Bonds6

About ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 2729392) has the molecular formula C14H16F3NO5 and a molecular weight of 335.28 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID2729392
Molecular FormulaC14H16F3NO5
Molecular Weight335.28 g/mol
Exact Mass335.10
IUPAC Nameethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(NC(=O)c1ccccc1OCC)C(F)(F)F
InChIInChI=1S/C14H16F3NO5/c1-3-22-10-8-6-5-7-9(10)11(19)18-13(21,14(15,16)17)12(20)23-4-2/h5-8,21H,3-4H2,1-2H3,(H,18,19)
InChIKeyFXPAOCAOUOPVJE-UHFFFAOYSA-N
XLogP1.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-anilino-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-ethoxybenzamide
CID 1241502
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate
CID 7195963
ethyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 4056517
N-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide
CID 61121162
N-[2-(4-chloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide
CID 2729352
2-[(2-ethoxybenzoyl)amino]-2-ethylbutanoic acid
CID 79806934
N-(2-cyanopropan-2-yl)-2-ethoxybenzamide
CID 54904382
ethyl 3-(2-ethoxyphenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397772
ethane;2-ethoxy-N-methylbenzamide
CID 142472808
N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxybenzamide
CID 113462770
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate
CID 7037438
ethane;2-ethoxy-N-(2-hydroxy-2-methylpropyl)benzamide
CID 142472938

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate (CID 2729392) is ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(NC(=O)c1ccccc1OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is FXPAOCAOUOPVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO5/c1-3-22-10-8-6-5-7-9(10)11(19)18-13(21,14(15,16)17)12(20)23-4-2/h5-8,21H,3-4H2,1-2H3,(H,18,19).
What are the key properties of ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 335.28 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 2729392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).