(2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate

C15H15F3NO4- — CID 6940387

IUPAC(2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate
SMILESO=C(C[C@H](C(=O)[O-])[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO4/c16-15(17,18)9-3-1-4-10(7-9)19-13(20)8-11(14(21)22)12-5-2-6-23-12/h1,3-4,7,11-12H,2,5-6,8H2,(H,19,20)(H,21,22)/p-1/t11-,12-/m0/s1
InChIKeyWGAHLUJFRZDFHK-RYUDHWBXSA-M
MW330.28 g/mol
LogP1.58
Rot. Bonds5

About (2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate

(2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate (PubChem CID 6940387) has the molecular formula C15H15F3NO4- and a molecular weight of 330.28 g/mol. Its IUPAC name is (2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Name(2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate
PubChem CID6940387
Molecular FormulaC15H15F3NO4-
Molecular Weight330.28 g/mol
Exact Mass330.10
IUPAC Name(2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate
SMILESO=C(C[C@H](C(=O)[O-])[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO4/c16-15(17,18)9-3-1-4-10(7-9)19-13(20)8-11(14(21)22)12-5-2-6-23-12/h1,3-4,7,11-12H,2,5-6,8H2,(H,19,20)(H,21,22)/p-1/t11-,12-/m0/s1
InChIKeyWGAHLUJFRZDFHK-RYUDHWBXSA-M
XLogP1.58
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate with MolForge

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Related Compounds

(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate
CID 7422101
lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 23693664
(2S)-4-(4-fluoroanilino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid
CID 7283075
2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8895949
N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 35272557
2-[cyclopentyl(methylsulfonyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113148963
[(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium
CID 9054962
2-[cycloheptyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16577679
2-[cyclohexyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1132545
(2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid
CID 791020
2-[4-(difluoromethyl)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 166601910
1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883340

Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate?
The IUPAC name of (2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate (CID 6940387) is (2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for (2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for (2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate is O=C(C[C@H](C(=O)[O-])[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate?
The InChIKey is WGAHLUJFRZDFHK-RYUDHWBXSA-M. The full InChI is InChI=1S/C15H16F3NO4/c16-15(17,18)9-3-1-4-10(7-9)19-13(20)8-11(14(21)22)12-5-2-6-23-12/h1,3-4,7,11-12H,2,5-6,8H2,(H,19,20)(H,21,22)/p-1/t11-,12-/m0/s1.
What are the key properties of (2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate?
(2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate has a molecular weight of 330.28 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-2-[(2S)-oxolan-2-yl]-4-[3-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 6940387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).