tert-butyl (2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)anilino]pentanoate

C18H26F3NO2 — CID 67369418

IUPACtert-butyl (2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)anilino]pentanoate
SMILESCc1cc(N[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C18H26F3NO2/c1-11(2)7-15(16(23)24-17(4,5)6)22-14-9-12(3)8-13(10-14)18(19,20)21/h8-11,15,22H,7H2,1-6H3/t15-/m0/s1
InChIKeyVHXOBVRHENKMOM-HNNXBMFYSA-N
MW345.41 g/mol
LogP5.18
Rot. Bonds5

About tert-butyl (2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)anilino]pentanoate

tert-butyl (2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)anilino]pentanoate (PubChem CID 67369418) has the molecular formula C18H26F3NO2 and a molecular weight of 345.41 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)anilino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)anilino]pentanoate
PubChem CID67369418
Molecular FormulaC18H26F3NO2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Nametert-butyl (2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)anilino]pentanoate
SMILESCc1cc(N[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C18H26F3NO2/c1-11(2)7-15(16(23)24-17(4,5)6)22-14-9-12(3)8-13(10-14)18(19,20)21/h8-11,15,22H,7H2,1-6H3/t15-/m0/s1
InChIKeyVHXOBVRHENKMOM-HNNXBMFYSA-N
XLogP5.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.41
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(3-fluoro-5-methylanilino)propanoate
CID 79054844
ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate
CID 177395978
tert-butyl (2S)-2-(methanesulfonamido)-4-methylpentanoate
CID 86641981
tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate
CID 102730795
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
tert-butyl 2-(ethylamino)-4-methylpentanoate
CID 142936593
tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate
CID 90397184
tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate
CID 86641982
tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate
CID 10753776
tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879
(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 65491406

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)anilino]pentanoate?
The IUPAC name of tert-butyl (2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)anilino]pentanoate (CID 67369418) is tert-butyl (2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)anilino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)anilino]pentanoate?
The canonical SMILES for tert-butyl (2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)anilino]pentanoate is Cc1cc(N[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)anilino]pentanoate?
The InChIKey is VHXOBVRHENKMOM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26F3NO2/c1-11(2)7-15(16(23)24-17(4,5)6)22-14-9-12(3)8-13(10-14)18(19,20)21/h8-11,15,22H,7H2,1-6H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)anilino]pentanoate?
tert-butyl (2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)anilino]pentanoate has a molecular weight of 345.41 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)anilino]pentanoate is sourced from PubChem (CID 67369418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).