ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate

C17H22F3NO5 — CID 52507615

IUPACethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate
SMILESCCOC(=O)[C@@H](C)NC(=O)CCc1ccc(OCC(F)(F)F)c(OC)c1
InChIInChI=1S/C17H22F3NO5/c1-4-25-16(23)11(2)21-15(22)8-6-12-5-7-13(14(9-12)24-3)26-10-17(18,19)20/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,21,22)/t11-/m1/s1
InChIKeyQITYRTWIFQNILM-LLVKDONJSA-N
MW377.36 g/mol
LogP2.64
Rot. Bonds9

About ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate

ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate (PubChem CID 52507615) has the molecular formula C17H22F3NO5 and a molecular weight of 377.36 g/mol. Its IUPAC name is ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate
PubChem CID52507615
Molecular FormulaC17H22F3NO5
Molecular Weight377.36 g/mol
Exact Mass377.15
IUPAC Nameethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate
SMILESCCOC(=O)[C@@H](C)NC(=O)CCc1ccc(OCC(F)(F)F)c(OC)c1
InChIInChI=1S/C17H22F3NO5/c1-4-25-16(23)11(2)21-15(22)8-6-12-5-7-13(14(9-12)24-3)26-10-17(18,19)20/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,21,22)/t11-/m1/s1
InChIKeyQITYRTWIFQNILM-LLVKDONJSA-N
XLogP2.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid
CID 97234320
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide
CID 51131042
N-methoxy-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 47091604
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 47091557
N-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride
CID 120568721
1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]cyclopentane-1-carboxylic acid
CID 119176805
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide
CID 78773055
N-(4-methoxy-3-pyridinyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 60615637
3-(3,4-diethoxyphenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 99949595
ethyl 2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]propanoate
CID 47368271
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide
CID 60615607

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate?
The IUPAC name of ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate (CID 52507615) is ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate?
The canonical SMILES for ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate is CCOC(=O)[C@@H](C)NC(=O)CCc1ccc(OCC(F)(F)F)c(OC)c1.
What is the InChIKey of ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate?
The InChIKey is QITYRTWIFQNILM-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22F3NO5/c1-4-25-16(23)11(2)21-15(22)8-6-12-5-7-13(14(9-12)24-3)26-10-17(18,19)20/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,21,22)/t11-/m1/s1.
What are the key properties of ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate?
ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate has a molecular weight of 377.36 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate is sourced from PubChem (CID 52507615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).