methyl (2R,3R)-3-hydroxy-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butanoate

C12H20F3NO3 — CID 99834927

IUPACmethyl (2R,3R)-3-hydroxy-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butanoate
SMILESCOC(=O)[C@H](N[C@@H]1CCC[C@H](C(F)(F)F)C1)[C@@H](C)O
InChIInChI=1S/C12H20F3NO3/c1-7(17)10(11(18)19-2)16-9-5-3-4-8(6-9)12(13,14)15/h7-10,16-17H,3-6H2,1-2H3/t7-,8+,9-,10-/m1/s1
InChIKeyUIWXCHJXSIYADN-UTINFBMNSA-N
MW283.29 g/mol
LogP1.62
Rot. Bonds4

About methyl (2R,3R)-3-hydroxy-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butanoate

methyl (2R,3R)-3-hydroxy-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butanoate (PubChem CID 99834927) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is methyl (2R,3R)-3-hydroxy-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-hydroxy-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butanoate
PubChem CID99834927
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Namemethyl (2R,3R)-3-hydroxy-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butanoate
SMILESCOC(=O)[C@H](N[C@@H]1CCC[C@H](C(F)(F)F)C1)[C@@H](C)O
InChIInChI=1S/C12H20F3NO3/c1-7(17)10(11(18)19-2)16-9-5-3-4-8(6-9)12(13,14)15/h7-10,16-17H,3-6H2,1-2H3/t7-,8+,9-,10-/m1/s1
InChIKeyUIWXCHJXSIYADN-UTINFBMNSA-N
XLogP1.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2R,3R)-3-hydroxy-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butanoate with MolForge

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Related Compounds

3-[[3-(trifluoromethyl)cyclohexyl]amino]butanamide
CID 113250164
ethyl 2-[[3-(trifluoromethyl)cyclohexyl]amino]propanoate
CID 64760017
(2S)-2-methyl-N-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]butanamide
CID 100835824
methyl 2-[(3-cyclopropylcyclohexyl)amino]-3-methylpentanoate
CID 64593904
(2S)-N-[(2S)-butan-2-yl]-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide
CID 129430013
(2S)-N-[(2S)-butan-2-yl]-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide
CID 99626186
2-amino-3,3-dimethyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide
CID 76887112
methyl (2R,3R)-2-[[(1R)-1-cyclobutylethyl]amino]-3-hydroxybutanoate
CID 99837528
N-pentan-2-yl-3-(trifluoromethyl)cyclohexan-1-amine
CID 43747435
3-methyl-1-[[3-(trifluoromethyl)cyclohexyl]amino]butan-2-ol
CID 113492081
4-amino-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide
CID 81076103
3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide
CID 112812300

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-hydroxy-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butanoate?
The IUPAC name of methyl (2R,3R)-3-hydroxy-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butanoate (CID 99834927) is methyl (2R,3R)-3-hydroxy-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butanoate.
What is the SMILES notation for methyl (2R,3R)-3-hydroxy-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butanoate?
The canonical SMILES for methyl (2R,3R)-3-hydroxy-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butanoate is COC(=O)[C@H](N[C@@H]1CCC[C@H](C(F)(F)F)C1)[C@@H](C)O.
What is the InChIKey of methyl (2R,3R)-3-hydroxy-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butanoate?
The InChIKey is UIWXCHJXSIYADN-UTINFBMNSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-7(17)10(11(18)19-2)16-9-5-3-4-8(6-9)12(13,14)15/h7-10,16-17H,3-6H2,1-2H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of methyl (2R,3R)-3-hydroxy-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butanoate?
methyl (2R,3R)-3-hydroxy-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butanoate has a molecular weight of 283.29 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-hydroxy-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butanoate is sourced from PubChem (CID 99834927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).