methyl (3S)-3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butanoate

C13H15F3N2O3 — CID 166258109

IUPACmethyl (3S)-3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butanoate
SMILESCOC(=O)C[C@H](C)NC(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H15F3N2O3/c1-8(5-12(20)21-2)18-11(19)6-9-3-4-10(17-7-9)13(14,15)16/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)/t8-/m0/s1
InChIKeyIAJJEKSDHLZXIA-QMMMGPOBSA-N
MW304.27 g/mol
LogP1.71
Rot. Bonds5

About methyl (3S)-3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butanoate

methyl (3S)-3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butanoate (PubChem CID 166258109) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is methyl (3S)-3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butanoate
PubChem CID166258109
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Namemethyl (3S)-3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butanoate
SMILESCOC(=O)C[C@H](C)NC(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H15F3N2O3/c1-8(5-12(20)21-2)18-11(19)6-9-3-4-10(17-7-9)13(14,15)16/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)/t8-/m0/s1
InChIKeyIAJJEKSDHLZXIA-QMMMGPOBSA-N
XLogP1.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate
CID 171895993
2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 51695709
methyl 3-[[2-(5-amino-2-pyridinyl)acetyl]amino]butanoate
CID 120618929
N-[(2R)-1-aminopropan-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 104872787
methyl (2S)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]propanoate
CID 47337828
methyl 2-[5-hydroxy-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097179
methyl 2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60700981
5-(2-bromopropyl)-2-(trifluoromethyl)pyridine
CID 68969258
2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 59943629
methyl 2-[4-chloro-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097692
(2R)-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 122703513
2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 82706557

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butanoate?
The IUPAC name of methyl (3S)-3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butanoate (CID 166258109) is methyl (3S)-3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butanoate.
What is the SMILES notation for methyl (3S)-3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butanoate?
The canonical SMILES for methyl (3S)-3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butanoate is COC(=O)C[C@H](C)NC(=O)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of methyl (3S)-3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butanoate?
The InChIKey is IAJJEKSDHLZXIA-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-8(5-12(20)21-2)18-11(19)6-9-3-4-10(17-7-9)13(14,15)16/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)/t8-/m0/s1.
What are the key properties of methyl (3S)-3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butanoate?
methyl (3S)-3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butanoate has a molecular weight of 304.27 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butanoate is sourced from PubChem (CID 166258109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).