3-methoxy-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid

C13H20F3NO4 — CID 103152560

IUPAC3-methoxy-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
SMILESCOC(CNC(=O)C1CCCCC1C(F)(F)F)CC(=O)O
InChIInChI=1S/C13H20F3NO4/c1-21-8(6-11(18)19)7-17-12(20)9-4-2-3-5-10(9)13(14,15)16/h8-10H,2-7H2,1H3,(H,17,20)(H,18,19)
InChIKeyHDBGPPKYRSRCHL-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.96
Rot. Bonds6

About 3-methoxy-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid

3-methoxy-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid (PubChem CID 103152560) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-methoxy-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
PubChem CID103152560
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Name3-methoxy-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
SMILESCOC(CNC(=O)C1CCCCC1C(F)(F)F)CC(=O)O
InChIInChI=1S/C13H20F3NO4/c1-21-8(6-11(18)19)7-17-12(20)9-4-2-3-5-10(9)13(14,15)16/h8-10H,2-7H2,1H3,(H,17,20)(H,18,19)
InChIKeyHDBGPPKYRSRCHL-UHFFFAOYSA-N
XLogP1.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-aminocyclopentanecarbonyl)amino]-3-methoxybutanoic acid
CID 103157199
methyl 2-hydroxy-3-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate
CID 103879541
3-methoxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 103152990
2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid
CID 104621999
3-methoxy-4-(piperidine-2-carbonylamino)butanoic acid
CID 103157185
3-methoxy-4-[(4-methylcyclohexanecarbonyl)amino]butanoic acid
CID 103153013
3-methoxy-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 103157063
2-phenyl-3-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 119254618
N-(3-hydroxy-4-methoxybutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103877346
2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 112700765
methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate
CID 104622523
N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103712516

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid (CID 103152560) is 3-methoxy-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid is COC(CNC(=O)C1CCCCC1C(F)(F)F)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
The InChIKey is HDBGPPKYRSRCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-21-8(6-11(18)19)7-17-12(20)9-4-2-3-5-10(9)13(14,15)16/h8-10H,2-7H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-methoxy-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
3-methoxy-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid has a molecular weight of 311.30 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 103152560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).