methyl (2S)-3-[4-[(1S)-2-bromo-1-(trifluoromethoxy)ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H23BrF3NO5 — CID 123131825

IUPACmethyl (2S)-3-[4-[(1S)-2-bromo-1-(trifluoromethoxy)ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc([C@@H](CBr)OC(F)(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23BrF3NO5/c1-17(2,3)28-16(25)23-13(15(24)26-4)9-11-5-7-12(8-6-11)14(10-19)27-18(20,21)22/h5-8,13-14H,9-10H2,1-4H3,(H,23,25)/t13-,14+/m0/s1
InChIKeyVYHJUSMMVLXVJH-UONOGXRCSA-N
MW470.28 g/mol
LogP4.27
Rot. Bonds7

About methyl (2S)-3-[4-[(1S)-2-bromo-1-(trifluoromethoxy)ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-[(1S)-2-bromo-1-(trifluoromethoxy)ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 123131825) has the molecular formula C18H23BrF3NO5 and a molecular weight of 470.28 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(1S)-2-bromo-1-(trifluoromethoxy)ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[(1S)-2-bromo-1-(trifluoromethoxy)ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID123131825
Molecular FormulaC18H23BrF3NO5
Molecular Weight470.28 g/mol
Exact Mass469.07
IUPAC Namemethyl (2S)-3-[4-[(1S)-2-bromo-1-(trifluoromethoxy)ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc([C@@H](CBr)OC(F)(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23BrF3NO5/c1-17(2,3)28-16(25)23-13(15(24)26-4)9-11-5-7-12(8-6-11)14(10-19)27-18(20,21)22/h5-8,13-14H,9-10H2,1-4H3,(H,23,25)/t13-,14+/m0/s1
InChIKeyVYHJUSMMVLXVJH-UONOGXRCSA-N
XLogP4.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[4-[(1S)-2-bromo-1-(trifluoromethoxy)ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[(1S)-2-bromo-1-(trifluoromethoxy)ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[(1S)-2-bromo-1-(trifluoromethoxy)ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 123131825) is methyl (2S)-3-[4-[(1S)-2-bromo-1-(trifluoromethoxy)ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[(1S)-2-bromo-1-(trifluoromethoxy)ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[(1S)-2-bromo-1-(trifluoromethoxy)ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc([C@@H](CBr)OC(F)(F)F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[4-[(1S)-2-bromo-1-(trifluoromethoxy)ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is VYHJUSMMVLXVJH-UONOGXRCSA-N. The full InChI is InChI=1S/C18H23BrF3NO5/c1-17(2,3)28-16(25)23-13(15(24)26-4)9-11-5-7-12(8-6-11)14(10-19)27-18(20,21)22/h5-8,13-14H,9-10H2,1-4H3,(H,23,25)/t13-,14+/m0/s1.
What are the key properties of methyl (2S)-3-[4-[(1S)-2-bromo-1-(trifluoromethoxy)ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[4-[(1S)-2-bromo-1-(trifluoromethoxy)ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 470.28 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[(1S)-2-bromo-1-(trifluoromethoxy)ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 123131825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).