methyl (2S,3S)-2-[[(E)-3-cyclohexylprop-2-enyl]-(trifluoromethylsulfonyl)amino]-3-methylpentanoate

C17H28F3NO4S — CID 159326672

IUPACmethyl (2S,3S)-2-[[(E)-3-cyclohexylprop-2-enyl]-(trifluoromethylsulfonyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OC)N(C/C=C/C1CCCCC1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H28F3NO4S/c1-4-13(2)15(16(22)25-3)21(26(23,24)17(18,19)20)12-8-11-14-9-6-5-7-10-14/h8,11,13-15H,4-7,9-10,12H2,1-3H3/b11-8+/t13-,15-/m0/s1
InChIKeyLELIEDFGDDFQNU-MHTLDOAHSA-N
MW399.48 g/mol
LogP3.86
Rot. Bonds8

About methyl (2S,3S)-2-[[(E)-3-cyclohexylprop-2-enyl]-(trifluoromethylsulfonyl)amino]-3-methylpentanoate

methyl (2S,3S)-2-[[(E)-3-cyclohexylprop-2-enyl]-(trifluoromethylsulfonyl)amino]-3-methylpentanoate (PubChem CID 159326672) has the molecular formula C17H28F3NO4S and a molecular weight of 399.48 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[(E)-3-cyclohexylprop-2-enyl]-(trifluoromethylsulfonyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[(E)-3-cyclohexylprop-2-enyl]-(trifluoromethylsulfonyl)amino]-3-methylpentanoate
PubChem CID159326672
Molecular FormulaC17H28F3NO4S
Molecular Weight399.48 g/mol
Exact Mass399.17
IUPAC Namemethyl (2S,3S)-2-[[(E)-3-cyclohexylprop-2-enyl]-(trifluoromethylsulfonyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OC)N(C/C=C/C1CCCCC1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H28F3NO4S/c1-4-13(2)15(16(22)25-3)21(26(23,24)17(18,19)20)12-8-11-14-9-6-5-7-10-14/h8,11,13-15H,4-7,9-10,12H2,1-3H3/b11-8+/t13-,15-/m0/s1
InChIKeyLELIEDFGDDFQNU-MHTLDOAHSA-N
XLogP3.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S,3S)-2-[[(E)-3-cyclohexylprop-2-enyl]-(trifluoromethylsulfonyl)amino]-3-methylpentanoate with MolForge

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Related Compounds

N-(3-cyclohexylprop-2-enyl)-1,1,1-trifluoro-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 138550952
dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate
CID 102464212
N-(3-cyclohexylprop-2-enyl)-1,1,1-trifluoro-N-phenylmethanesulfonamide
CID 138550964
methyl 2-[cyclohexyl(propan-2-yl)amino]acetate
CID 62025887
methyl 2-[cyclopentyl(trifluoromethylsulfonyl)amino]acetate
CID 113330734
(E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate
CID 144503968
3-cyclohexylprop-2-enyl hydrogen carbonate
CID 139900277
[(E)-4-cyclohexylbut-3-en-2-yl] methyl carbonate
CID 11241316
methyl 2-[cyclohexyl(methyl)carbamoyl]butanoate
CID 115187885
methyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate
CID 79560878
3-cyclohexyl-N-propan-2-ylprop-2-en-1-amine
CID 79348258
[(E)-but-1-enyl]cyclodecane
CID 173272598

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[(E)-3-cyclohexylprop-2-enyl]-(trifluoromethylsulfonyl)amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[(E)-3-cyclohexylprop-2-enyl]-(trifluoromethylsulfonyl)amino]-3-methylpentanoate (CID 159326672) is methyl (2S,3S)-2-[[(E)-3-cyclohexylprop-2-enyl]-(trifluoromethylsulfonyl)amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[(E)-3-cyclohexylprop-2-enyl]-(trifluoromethylsulfonyl)amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[(E)-3-cyclohexylprop-2-enyl]-(trifluoromethylsulfonyl)amino]-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OC)N(C/C=C/C1CCCCC1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (2S,3S)-2-[[(E)-3-cyclohexylprop-2-enyl]-(trifluoromethylsulfonyl)amino]-3-methylpentanoate?
The InChIKey is LELIEDFGDDFQNU-MHTLDOAHSA-N. The full InChI is InChI=1S/C17H28F3NO4S/c1-4-13(2)15(16(22)25-3)21(26(23,24)17(18,19)20)12-8-11-14-9-6-5-7-10-14/h8,11,13-15H,4-7,9-10,12H2,1-3H3/b11-8+/t13-,15-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[(E)-3-cyclohexylprop-2-enyl]-(trifluoromethylsulfonyl)amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[(E)-3-cyclohexylprop-2-enyl]-(trifluoromethylsulfonyl)amino]-3-methylpentanoate has a molecular weight of 399.48 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[(E)-3-cyclohexylprop-2-enyl]-(trifluoromethylsulfonyl)amino]-3-methylpentanoate is sourced from PubChem (CID 159326672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).