methyl (2S)-2-[[4-(trifluoromethyl)cyclohexyl]amino]propanoate

C11H18F3NO2 — CID 64754661

IUPACmethyl (2S)-2-[[4-(trifluoromethyl)cyclohexyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO2/c1-7(10(16)17-2)15-9-5-3-8(4-6-9)11(12,13)14/h7-9,15H,3-6H2,1-2H3/t7-,8?,9?/m0/s1
InChIKeyVOFOWGBELUEBPI-UEJVZZJDSA-N
MW253.26 g/mol
LogP2.26
Rot. Bonds3

About methyl (2S)-2-[[4-(trifluoromethyl)cyclohexyl]amino]propanoate

methyl (2S)-2-[[4-(trifluoromethyl)cyclohexyl]amino]propanoate (PubChem CID 64754661) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(trifluoromethyl)cyclohexyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(trifluoromethyl)cyclohexyl]amino]propanoate
PubChem CID64754661
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Namemethyl (2S)-2-[[4-(trifluoromethyl)cyclohexyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO2/c1-7(10(16)17-2)15-9-5-3-8(4-6-9)11(12,13)14/h7-9,15H,3-6H2,1-2H3/t7-,8?,9?/m0/s1
InChIKeyVOFOWGBELUEBPI-UEJVZZJDSA-N
XLogP2.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(trifluoromethyl)cyclohexyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[4-(trifluoromethyl)cyclohexyl]amino]propanoate (CID 64754661) is methyl (2S)-2-[[4-(trifluoromethyl)cyclohexyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(trifluoromethyl)cyclohexyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-(trifluoromethyl)cyclohexyl]amino]propanoate is COC(=O)[C@H](C)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of methyl (2S)-2-[[4-(trifluoromethyl)cyclohexyl]amino]propanoate?
The InChIKey is VOFOWGBELUEBPI-UEJVZZJDSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-7(10(16)17-2)15-9-5-3-8(4-6-9)11(12,13)14/h7-9,15H,3-6H2,1-2H3/t7-,8?,9?/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(trifluoromethyl)cyclohexyl]amino]propanoate?
methyl (2S)-2-[[4-(trifluoromethyl)cyclohexyl]amino]propanoate has a molecular weight of 253.26 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(trifluoromethyl)cyclohexyl]amino]propanoate is sourced from PubChem (CID 64754661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).