methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate

C14H16F3NO3 — CID 68614015

IUPACmethyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
SMILESCOC(=O)C[C@@H](C)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-9(6-12(19)21-2)13(20)18-8-10-4-3-5-11(7-10)14(15,16)17/h3-5,7,9H,6,8H2,1-2H3,(H,18,20)/t9-/m1/s1
InChIKeyDYPLCXSIRRJWAP-SECBINFHSA-N
MW303.28 g/mol
LogP2.52
Rot. Bonds5

About methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate

methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate (PubChem CID 68614015) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
PubChem CID68614015
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Namemethyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
SMILESCOC(=O)C[C@@H](C)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-9(6-12(19)21-2)13(20)18-8-10-4-3-5-11(7-10)14(15,16)17/h3-5,7,9H,6,8H2,1-2H3,(H,18,20)/t9-/m1/s1
InChIKeyDYPLCXSIRRJWAP-SECBINFHSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
methyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate
CID 134162244
(2S)-2-(3-methoxyphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 100704874
2-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 4877482
(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119679736
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 62671146
(2S)-2-(3-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 26241557
2-(3-bromophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 45147940
2-(3-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 43001904
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 51968871

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate?
The IUPAC name of methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate (CID 68614015) is methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate.
What is the SMILES notation for methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate?
The canonical SMILES for methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate is COC(=O)C[C@@H](C)C(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate?
The InChIKey is DYPLCXSIRRJWAP-SECBINFHSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-9(6-12(19)21-2)13(20)18-8-10-4-3-5-11(7-10)14(15,16)17/h3-5,7,9H,6,8H2,1-2H3,(H,18,20)/t9-/m1/s1.
What are the key properties of methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate?
methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate has a molecular weight of 303.28 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate is sourced from PubChem (CID 68614015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).