3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid

C19H22F3NO4 — CID 124702918

IUPAC3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)C1CCOCC1
InChIInChI=1S/C19H22F3NO4/c20-19(21,22)13-3-1-12(2-4-13)15-11-16(15)18(26)23(8-5-17(24)25)14-6-9-27-10-7-14/h1-4,14-16H,5-11H2,(H,24,25)/t15-,16+/m1/s1
InChIKeyLRIAZFJXWJXJOX-CVEARBPZSA-N
MW385.38 g/mol
LogP3.29
Rot. Bonds6

About 3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid

3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid (PubChem CID 124702918) has the molecular formula C19H22F3NO4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
PubChem CID124702918
Molecular FormulaC19H22F3NO4
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Name3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)C1CCOCC1
InChIInChI=1S/C19H22F3NO4/c20-19(21,22)13-3-1-12(2-4-13)15-11-16(15)18(26)23(8-5-17(24)25)14-6-9-27-10-7-14/h1-4,14-16H,5-11H2,(H,24,25)/t15-,16+/m1/s1
InChIKeyLRIAZFJXWJXJOX-CVEARBPZSA-N
XLogP3.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[2-(3-fluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 119212400
3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 124702884
3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 122146499
3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 124702926
3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid
CID 126768687
4-[[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120543133
[4-(oxan-4-yl)piperazin-1-yl]-[(2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 137436694
2-[oxan-4-yl-[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid
CID 125151976
N-(2-chloroethyl)-N-cyclobutyl-2-phenylcyclopropane-1-carboxamide
CID 102872552
1-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]ethanone
CID 93025354
methoxymethylazanide;2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 159697418
3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 155952381

Frequently Asked Questions

What is the IUPAC name of 3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid (CID 124702918) is 3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid is O=C(O)CCN(C(=O)[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)C1CCOCC1.
What is the InChIKey of 3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid?
The InChIKey is LRIAZFJXWJXJOX-CVEARBPZSA-N. The full InChI is InChI=1S/C19H22F3NO4/c20-19(21,22)13-3-1-12(2-4-13)15-11-16(15)18(26)23(8-5-17(24)25)14-6-9-27-10-7-14/h1-4,14-16H,5-11H2,(H,24,25)/t15-,16+/m1/s1.
What are the key properties of 3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid?
3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid has a molecular weight of 385.38 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 124702918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).