ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate

C22H32BF4NO4 — CID 68776630

IUPACethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate
SMILESCCOC(=O)[C@@H](CC(C)(C)F)N[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(F)(F)F
InChIInChI=1S/C22H32BF4NO4/c1-8-30-18(29)16(13-19(2,3)24)28-17(22(25,26)27)14-9-11-15(12-10-14)23-31-20(4,5)21(6,7)32-23/h9-12,16-17,28H,8,13H2,1-7H3/t16-,17+/m1/s1
InChIKeyJWNRBMARSUFBOB-SJORKVTESA-N
MW461.31 g/mol
LogP4.25
Rot. Bonds8

About ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate

ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate (PubChem CID 68776630) has the molecular formula C22H32BF4NO4 and a molecular weight of 461.31 g/mol. Its IUPAC name is ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate
PubChem CID68776630
Molecular FormulaC22H32BF4NO4
Molecular Weight461.31 g/mol
Exact Mass461.24
IUPAC Nameethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate
SMILESCCOC(=O)[C@@H](CC(C)(C)F)N[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(F)(F)F
InChIInChI=1S/C22H32BF4NO4/c1-8-30-18(29)16(13-19(2,3)24)28-17(22(25,26)27)14-9-11-15(12-10-14)23-31-20(4,5)21(6,7)32-23/h9-12,16-17,28H,8,13H2,1-7H3/t16-,17+/m1/s1
InChIKeyJWNRBMARSUFBOB-SJORKVTESA-N
XLogP4.25
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate with MolForge

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Related Compounds

ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 25228477
ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 124636495
(2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide
CID 67298367
(S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide
CID 142754376
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 118940444
methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 135049262
potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate
CID 69351071
benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 70805856
methyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 140611419
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 66961775
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid
CID 68777602
(4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide
CID 153425139

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate?
The IUPAC name of ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate (CID 68776630) is ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate.
What is the SMILES notation for ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate?
The canonical SMILES for ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate is CCOC(=O)[C@@H](CC(C)(C)F)N[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(F)(F)F.
What is the InChIKey of ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate?
The InChIKey is JWNRBMARSUFBOB-SJORKVTESA-N. The full InChI is InChI=1S/C22H32BF4NO4/c1-8-30-18(29)16(13-19(2,3)24)28-17(22(25,26)27)14-9-11-15(12-10-14)23-31-20(4,5)21(6,7)32-23/h9-12,16-17,28H,8,13H2,1-7H3/t16-,17+/m1/s1.
What are the key properties of ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate?
ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate has a molecular weight of 461.31 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate is sourced from PubChem (CID 68776630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).