methyl (2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoate

C14H17F3N2O4 — CID 664767

IUPACmethyl (2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(C)C
InChIInChI=1S/C14H17F3N2O4/c1-8(2)11(12(20)22-3)19-13(21)18-9-4-6-10(7-5-9)23-14(15,16)17/h4-8,11H,1-3H3,(H2,18,19,21)/t11-/m0/s1
InChIKeyYZMPQGGCSUALNL-NSHDSACASA-N
MW334.29 g/mol
LogP2.90
Rot. Bonds5

About methyl (2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoate

methyl (2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoate (PubChem CID 664767) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoate
PubChem CID664767
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Namemethyl (2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(C)C
InChIInChI=1S/C14H17F3N2O4/c1-8(2)11(12(20)22-3)19-13(21)18-9-4-6-10(7-5-9)23-14(15,16)17/h4-8,11H,1-3H3,(H2,18,19,21)/t11-/m0/s1
InChIKeyYZMPQGGCSUALNL-NSHDSACASA-N
XLogP2.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoate (CID 664767) is methyl (2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoate is COC(=O)[C@@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoate?
The InChIKey is YZMPQGGCSUALNL-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-8(2)11(12(20)22-3)19-13(21)18-9-4-6-10(7-5-9)23-14(15,16)17/h4-8,11H,1-3H3,(H2,18,19,21)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoate?
methyl (2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoate has a molecular weight of 334.29 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoate is sourced from PubChem (CID 664767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).