tert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate

C18H20F3NO3 — CID 102590084

IUPACtert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate
SMILESCC(=O)CC[C@@](C#N)(C(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3NO3/c1-12(23)8-9-17(11-22,15(24)25-16(2,3)4)13-6-5-7-14(10-13)18(19,20)21/h5-7,10H,8-9H2,1-4H3/t17-/m0/s1
InChIKeySQWJIZGCFUCGQX-KRWDZBQOSA-N
MW355.36 g/mol
LogP4.18
Rot. Bonds5

About tert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate

tert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate (PubChem CID 102590084) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is tert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate
PubChem CID102590084
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Nametert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate
SMILESCC(=O)CC[C@@](C#N)(C(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3NO3/c1-12(23)8-9-17(11-22,15(24)25-16(2,3)4)13-6-5-7-14(10-13)18(19,20)21/h5-7,10H,8-9H2,1-4H3/t17-/m0/s1
InChIKeySQWJIZGCFUCGQX-KRWDZBQOSA-N
XLogP4.18
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 102154827
tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate
CID 102590075
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate
CID 102590069
tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate
CID 116659124
tert-butyl acetate;trifluoromethylbenzene
CID 135377327
2-hydroxy-5-oxo-2-phenylhexanenitrile
CID 162400071
[3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate
CID 147888931
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one
CID 148726811
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
tert-butyl 2-oxo-5-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypent-4-ynoate
CID 90829614

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate?
The IUPAC name of tert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate (CID 102590084) is tert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate.
What is the SMILES notation for tert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate?
The canonical SMILES for tert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate is CC(=O)CC[C@@](C#N)(C(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate?
The InChIKey is SQWJIZGCFUCGQX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20F3NO3/c1-12(23)8-9-17(11-22,15(24)25-16(2,3)4)13-6-5-7-14(10-13)18(19,20)21/h5-7,10H,8-9H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate?
tert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate has a molecular weight of 355.36 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate is sourced from PubChem (CID 102590084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).