trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide

C16H22BF3NO4- — CID 154709711

IUPACtrifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
SMILESCOC(=O)[C@@H](Cc1ccccc1)N(C[B-](F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BF3NO4/c1-16(2,3)25-15(23)21(11-17(18,19)20)13(14(22)24-4)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/q-1/t13-/m1/s1
InChIKeyVKNUEJXBCPBSHB-CYBMUJFWSA-N
MW360.16 g/mol
LogP3.39
Rot. Bonds6

About trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide

trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide (PubChem CID 154709711) has the molecular formula C16H22BF3NO4- and a molecular weight of 360.16 g/mol. Its IUPAC name is trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
PubChem CID154709711
Molecular FormulaC16H22BF3NO4-
Molecular Weight360.16 g/mol
Exact Mass360.16
IUPAC Nametrifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
SMILESCOC(=O)[C@@H](Cc1ccccc1)N(C[B-](F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BF3NO4/c1-16(2,3)25-15(23)21(11-17(18,19)20)13(14(22)24-4)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/q-1/t13-/m1/s1
InChIKeyVKNUEJXBCPBSHB-CYBMUJFWSA-N
XLogP3.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 67423761
methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
CID 124709593
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 125180456
tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916700
tert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 57003733
5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 134213511
(2S)-3-(4-butylphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid
CID 67388326
tert-butyl N-[1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10598474

Frequently Asked Questions

What is the IUPAC name of trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide?
The IUPAC name of trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide (CID 154709711) is trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide.
What is the SMILES notation for trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide?
The canonical SMILES for trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide is COC(=O)[C@@H](Cc1ccccc1)N(C[B-](F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide?
The InChIKey is VKNUEJXBCPBSHB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22BF3NO4/c1-16(2,3)25-15(23)21(11-17(18,19)20)13(14(22)24-4)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/q-1/t13-/m1/s1.
What are the key properties of trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide?
trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide has a molecular weight of 360.16 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide is sourced from PubChem (CID 154709711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).