phenacyl (3S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate

C37H48BF3N2O8 — CID 162615768

IUPACphenacyl (3S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)N1C[C@H](CCCB2OC(C)(C)C(C)(C)O2)[C@H](C(=O)OCC(=O)c2ccccc2)C1
InChIInChI=1S/C37H48BF3N2O8/c1-34(2,3)49-33(47)42-29(20-24-15-17-27(18-16-24)37(39,40)41)31(45)43-21-26(14-11-19-38-50-35(4,5)36(6,7)51-38)28(22-43)32(46)48-23-30(44)25-12-9-8-10-13-25/h8-10,12-13,15-18,26,28-29H,11,14,19-23H2,1-7H3,(H,42,47)/t26-,28+,29?/m0/s1
InChIKeyDQXFQALAVMDNMX-LZTNQCFBSA-N
MW716.60 g/mol
LogP6.51
Rot. Bonds12

About phenacyl (3S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate

phenacyl (3S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate (PubChem CID 162615768) has the molecular formula C37H48BF3N2O8 and a molecular weight of 716.60 g/mol. Its IUPAC name is phenacyl (3S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namephenacyl (3S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate
PubChem CID162615768
Molecular FormulaC37H48BF3N2O8
Molecular Weight716.60 g/mol
Exact Mass716.35
IUPAC Namephenacyl (3S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)N1C[C@H](CCCB2OC(C)(C)C(C)(C)O2)[C@H](C(=O)OCC(=O)c2ccccc2)C1
InChIInChI=1S/C37H48BF3N2O8/c1-34(2,3)49-33(47)42-29(20-24-15-17-27(18-16-24)37(39,40)41)31(45)43-21-26(14-11-19-38-50-35(4,5)36(6,7)51-38)28(22-43)32(46)48-23-30(44)25-12-9-8-10-13-25/h8-10,12-13,15-18,26,28-29H,11,14,19-23H2,1-7H3,(H,42,47)/t26-,28+,29?/m0/s1
InChIKeyDQXFQALAVMDNMX-LZTNQCFBSA-N
XLogP6.51
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.60
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze phenacyl (3S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-(1,3,3a,7a-tetrahydroisoindol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67385075
tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 164946114
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
benzyl (3aR,4S,5S,6aR)-5-azido-2-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylate
CID 162445592
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
methyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate
CID 168880501
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 171682106
propan-2-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 57410557
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of phenacyl (3S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate?
The IUPAC name of phenacyl (3S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate (CID 162615768) is phenacyl (3S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for phenacyl (3S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate?
The canonical SMILES for phenacyl (3S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate is CC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)N1C[C@H](CCCB2OC(C)(C)C(C)(C)O2)[C@H](C(=O)OCC(=O)c2ccccc2)C1.
What is the InChIKey of phenacyl (3S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate?
The InChIKey is DQXFQALAVMDNMX-LZTNQCFBSA-N. The full InChI is InChI=1S/C37H48BF3N2O8/c1-34(2,3)49-33(47)42-29(20-24-15-17-27(18-16-24)37(39,40)41)31(45)43-21-26(14-11-19-38-50-35(4,5)36(6,7)51-38)28(22-43)32(46)48-23-30(44)25-12-9-8-10-13-25/h8-10,12-13,15-18,26,28-29H,11,14,19-23H2,1-7H3,(H,42,47)/t26-,28+,29?/m0/s1.
What are the key properties of phenacyl (3S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate?
phenacyl (3S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate has a molecular weight of 716.60 g/mol, XLogP of 6.51, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (3S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 162615768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).