methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate

C14H16F3NO3 — CID 43405923

IUPACmethyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C14H16F3NO3/c1-8(2)11(13(20)21-3)18-12(19)9-5-4-6-10(7-9)14(15,16)17/h4-8,11H,1-3H3,(H,18,19)
InChIKeySEKKQEAYWVPGAN-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.63
Rot. Bonds4

About methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate

methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate (PubChem CID 43405923) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
PubChem CID43405923
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Namemethyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C14H16F3NO3/c1-8(2)11(13(20)21-3)18-12(19)9-5-4-6-10(7-9)14(15,16)17/h4-8,11H,1-3H3,(H,18,19)
InChIKeySEKKQEAYWVPGAN-UHFFFAOYSA-N
XLogP2.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 91738163
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
N-(1-amino-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 65191332
methyl 3-methyl-2-[(3-propan-2-yloxybenzoyl)amino]butanoate
CID 62919485
methyl 2-[(3-acetamidobenzoyl)amino]-3-methylbutanoate
CID 43405965
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 28560234
propan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate
CID 5162329
(2R)-3,3-dimethyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 103926700
N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide
CID 114389842
N-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide
CID 177013336
ethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate
CID 162429349

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate (CID 43405923) is methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate is COC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate?
The InChIKey is SEKKQEAYWVPGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-8(2)11(13(20)21-3)18-12(19)9-5-4-6-10(7-9)14(15,16)17/h4-8,11H,1-3H3,(H,18,19).
What are the key properties of methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate?
methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate has a molecular weight of 303.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate is sourced from PubChem (CID 43405923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).