ethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate

C12H20F3NO2 — CID 151431520

IUPACethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate
SMILESCCOC(=O)[C@@H](C1CCCCC1)[C@H](N)C(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-2-18-11(17)9(10(16)12(13,14)15)8-6-4-3-5-7-8/h8-10H,2-7,16H2,1H3/t9-,10-/m0/s1
InChIKeyPCPOWIBGTNPWBN-UWVGGRQHSA-N
MW267.29 g/mol
LogP2.64
Rot. Bonds4

About ethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate

ethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate (PubChem CID 151431520) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is ethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate
PubChem CID151431520
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Nameethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate
SMILESCCOC(=O)[C@@H](C1CCCCC1)[C@H](N)C(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-2-18-11(17)9(10(16)12(13,14)15)8-6-4-3-5-7-8/h8-10H,2-7,16H2,1H3/t9-,10-/m0/s1
InChIKeyPCPOWIBGTNPWBN-UWVGGRQHSA-N
XLogP2.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid
CID 150375972
ethyl 2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 14936847
ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 11120034
ethyl (3R)-3-amino-2,4,4,4-tetrafluorobutanoate
CID 171247408
ethyl 2-cyclopentylpropanoate
CID 10654733
ethyl (2R)-3-amino-2-cyclohexylpropanoate
CID 86315774
diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate
CID 55071984
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
1-O-ethyl 4-O-(3-methyl-2-propan-2-ylbutyl) 2-cyano-3-cyclopentylbutanedioate
CID 177251631
ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate
CID 150708955
ethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate
CID 99991155

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate (CID 151431520) is ethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate is CCOC(=O)[C@@H](C1CCCCC1)[C@H](N)C(F)(F)F.
What is the InChIKey of ethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate?
The InChIKey is PCPOWIBGTNPWBN-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-2-18-11(17)9(10(16)12(13,14)15)8-6-4-3-5-7-8/h8-10H,2-7,16H2,1H3/t9-,10-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate?
ethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate has a molecular weight of 267.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate is sourced from PubChem (CID 151431520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).