tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate;N,N-diethylethanamine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;triphenylphosphane;hydrochloride

C84H117B2ClF2N5O15P — CID 159301646

IUPACtert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate;N,N-diethylethanamine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;triphenylphosphane;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H](CO)Cc1ccccc1.CC(C)(C)OC(=O)N[C@@H](COc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)Cc1ccccc1.CC(C)OC(=O)N=NC(=O)OC(C)C.CC1(C)OB(c2ccc(O)cc2F)OC1(C)C.CCN(CC)CC.Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H35BFNO5.C18H15P.C14H21NO3.C12H16BFO3.C8H14N2O4.C6H15N.ClH/c1-24(2,3)32-23(30)29-19(15-18-11-9-8-10-12-18)17-31-20-13-14-21(22(28)16-20)27-33-25(4,5)26(6,7)34-27;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11;1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14;1-5(2)13-7(11)9-10-8(12)14-6(3)4;1-4-7(5-2)6-3;/h8-14,16,19H,15,17H2,1-7H3,(H,29,30);1-15H;4-8,12,16H,9-10H2,1-3H3,(H,15,17);5-7,15H,1-4H3;5-6H,1-4H3;4-6H2,1-3H3;1H/t19-;;12-;;;;/m1.1..../s1
InChIKeyVGJMNPPXBHAWCH-WUDLDEPUSA-N
MW1562.93 g/mol
LogP16.33
Rot. Bonds20

About tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate;N,N-diethylethanamine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;triphenylphosphane;hydrochloride

tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate;N,N-diethylethanamine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;triphenylphosphane;hydrochloride (PubChem CID 159301646) has the molecular formula C84H117B2ClF2N5O15P and a molecular weight of 1562.93 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate;N,N-diethylethanamine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;triphenylphosphane;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate;N,N-diethylethanamine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;triphenylphosphane;hydrochloride
PubChem CID159301646
Molecular FormulaC84H117B2ClF2N5O15P
Molecular Weight1562.93 g/mol
Exact Mass1561.81
IUPAC Nametert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate;N,N-diethylethanamine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;triphenylphosphane;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H](CO)Cc1ccccc1.CC(C)(C)OC(=O)N[C@@H](COc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)Cc1ccccc1.CC(C)OC(=O)N=NC(=O)OC(C)C.CC1(C)OB(c2ccc(O)cc2F)OC1(C)C.CCN(CC)CC.Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H35BFNO5.C18H15P.C14H21NO3.C12H16BFO3.C8H14N2O4.C6H15N.ClH/c1-24(2,3)32-23(30)29-19(15-18-11-9-8-10-12-18)17-31-20-13-14-21(22(28)16-20)27-33-25(4,5)26(6,7)34-27;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11;1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14;1-5(2)13-7(11)9-10-8(12)14-6(3)4;1-4-7(5-2)6-3;/h8-14,16,19H,15,17H2,1-7H3,(H,29,30);1-15H;4-8,12,16H,9-10H2,1-3H3,(H,15,17);5-7,15H,1-4H3;5-6H,1-4H3;4-6H2,1-3H3;1H/t19-;;12-;;;;/m1.1..../s1
InChIKeyVGJMNPPXBHAWCH-WUDLDEPUSA-N
XLogP16.33
TPSA243.83 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001562.93
LogP ≤ 516.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate;N,N-diethylethanamine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;triphenylphosphane;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate
CID 66635888
(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine
CID 66635911
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 66639728
tert-butyl N-[(2S)-1-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 90818839
tert-butyl N-[1-[(5-methyl-3-pyridinyl)oxy]-3-phenylpropan-2-yl]carbamate;ethane
CID 145472824
tert-butyl N-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]carbamate
CID 123965004
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 58604016
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 67536316
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate;N,N-diethylethanamine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;triphenylphosphane;hydrochloride?
The IUPAC name of tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate;N,N-diethylethanamine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;triphenylphosphane;hydrochloride (CID 159301646) is tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate;N,N-diethylethanamine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;triphenylphosphane;hydrochloride.
What is the SMILES notation for tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate;N,N-diethylethanamine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;triphenylphosphane;hydrochloride?
The canonical SMILES for tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate;N,N-diethylethanamine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;triphenylphosphane;hydrochloride is CC(C)(C)OC(=O)N[C@@H](CO)Cc1ccccc1.CC(C)(C)OC(=O)N[C@@H](COc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)Cc1ccccc1.CC(C)OC(=O)N=NC(=O)OC(C)C.CC1(C)OB(c2ccc(O)cc2F)OC1(C)C.CCN(CC)CC.Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate;N,N-diethylethanamine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;triphenylphosphane;hydrochloride?
The InChIKey is VGJMNPPXBHAWCH-WUDLDEPUSA-N. The full InChI is InChI=1S/C26H35BFNO5.C18H15P.C14H21NO3.C12H16BFO3.C8H14N2O4.C6H15N.ClH/c1-24(2,3)32-23(30)29-19(15-18-11-9-8-10-12-18)17-31-20-13-14-21(22(28)16-20)27-33-25(4,5)26(6,7)34-27;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11;1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14;1-5(2)13-7(11)9-10-8(12)14-6(3)4;1-4-7(5-2)6-3;/h8-14,16,19H,15,17H2,1-7H3,(H,29,30);1-15H;4-8,12,16H,9-10H2,1-3H3,(H,15,17);5-7,15H,1-4H3;5-6H,1-4H3;4-6H2,1-3H3;1H/t19-;;12-;;;;/m1.1..../s1.
What are the key properties of tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate;N,N-diethylethanamine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;triphenylphosphane;hydrochloride?
tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate;N,N-diethylethanamine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;triphenylphosphane;hydrochloride has a molecular weight of 1562.93 g/mol, XLogP of 16.33, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate;N,N-diethylethanamine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;triphenylphosphane;hydrochloride is sourced from PubChem (CID 159301646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).