ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate

C13H14F3NO4 — CID 7195963

IUPACethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate
SMILESCCOC(=O)[C@](O)(NC(=O)c1cccc(C)c1)C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c1-3-21-11(19)12(20,13(14,15)16)17-10(18)9-6-4-5-8(2)7-9/h4-7,20H,3H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyKPAFFIZHNBBFQW-GFCCVEGCSA-N
MW305.25 g/mol
LogP1.54
Rot. Bonds4

About ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate

ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate (PubChem CID 7195963) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate
PubChem CID7195963
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Nameethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate
SMILESCCOC(=O)[C@](O)(NC(=O)c1cccc(C)c1)C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c1-3-21-11(19)12(20,13(14,15)16)17-10(18)9-6-4-5-8(2)7-9/h4-7,20H,3H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyKPAFFIZHNBBFQW-GFCCVEGCSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.54
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

methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate
CID 21204889
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2729392
ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate
CID 42555442
methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate
CID 2729370
3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid
CID 79796397
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate
CID 7037438
N-(1-amino-2-methylpropan-2-yl)-3-methylbenzamide;hydrochloride
CID 119523789
N-(2-cyanobutan-2-yl)-3-methylbenzamide
CID 51089539
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide
CID 107868007
ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2802328
ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate
CID 55071366

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate?
The IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate (CID 7195963) is ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate.
What is the SMILES notation for ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate?
The canonical SMILES for ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate is CCOC(=O)[C@](O)(NC(=O)c1cccc(C)c1)C(F)(F)F.
What is the InChIKey of ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate?
The InChIKey is KPAFFIZHNBBFQW-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-3-21-11(19)12(20,13(14,15)16)17-10(18)9-6-4-5-8(2)7-9/h4-7,20H,3H2,1-2H3,(H,17,18)/t12-/m1/s1.
What are the key properties of ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate?
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate has a molecular weight of 305.25 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 7195963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).