tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid

C44H54BBrCl2IN5O6 — CID 160808879

IUPACtert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
SMILESC[C@H](N)c1cccc(-c2ccc(Cl)nc2)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(B(O)O)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1.Clc1ccc(I)cn1
InChIInChI=1S/C13H20BNO4.C13H18BrNO2.C13H13ClN2.C5H3ClIN/c1-9(15-12(16)19-13(2,3)4)10-6-5-7-11(8-10)14(17)18;1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4;1-9(15)10-3-2-4-11(7-10)12-5-6-13(14)16-8-12;6-5-2-1-4(7)3-8-5/h5-9,17-18H,1-4H3,(H,15,16);5-9H,1-4H3,(H,15,16);2-9H,15H2,1H3;1-3H/t3*9-;/m000./s1
InChIKeySEBBIFVQXCJGML-SRSGEWSGSA-N
MW1037.47 g/mol
LogP10.75
Rot. Bonds7

About tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid

tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid (PubChem CID 160808879) has the molecular formula C44H54BBrCl2IN5O6 and a molecular weight of 1037.47 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
PubChem CID160808879
Molecular FormulaC44H54BBrCl2IN5O6
Molecular Weight1037.47 g/mol
Exact Mass1035.18
IUPAC Nametert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
SMILESC[C@H](N)c1cccc(-c2ccc(Cl)nc2)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(B(O)O)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1.Clc1ccc(I)cn1
InChIInChI=1S/C13H20BNO4.C13H18BrNO2.C13H13ClN2.C5H3ClIN/c1-9(15-12(16)19-13(2,3)4)10-6-5-7-11(8-10)14(17)18;1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4;1-9(15)10-3-2-4-11(7-10)12-5-6-13(14)16-8-12;6-5-2-1-4(7)3-8-5/h5-9,17-18H,1-4H3,(H,15,16);5-9H,1-4H3,(H,15,16);2-9H,15H2,1H3;1-3H/t3*9-;/m000./s1
InChIKeySEBBIFVQXCJGML-SRSGEWSGSA-N
XLogP10.75
TPSA168.92 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.47
LogP ≤ 510.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid
CID 157358188
2-bromopyridine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-(3-pyridin-2-ylphenyl)ethanamine
CID 157459112
tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-4-ylphenyl)ethanamine
CID 158340824
(3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride
CID 158597822
3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate
CID 158669302
tert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 158795074
4-bromo-3-methylpyridine;tert-butyl N-[2-(3-bromophenyl)propan-2-yl]carbamate;tert-butyl N-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]carbamate;carbanide;hypoboric acid;2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-amine;palladium(2+);hydrochloride
CID 160398794
3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine
CID 160786304
tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;(6-fluoro-3-pyridinyl)boronic acid;(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethanamine
CID 161035372
tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine
CID 161312375
(1S)-1-(3-bromophenyl)ethanamine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine
CID 162229307
2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
CID 162229338

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid?
The IUPAC name of tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid (CID 160808879) is tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid.
What is the SMILES notation for tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid?
The canonical SMILES for tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid is C[C@H](N)c1cccc(-c2ccc(Cl)nc2)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(B(O)O)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1.Clc1ccc(I)cn1.
What is the InChIKey of tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid?
The InChIKey is SEBBIFVQXCJGML-SRSGEWSGSA-N. The full InChI is InChI=1S/C13H20BNO4.C13H18BrNO2.C13H13ClN2.C5H3ClIN/c1-9(15-12(16)19-13(2,3)4)10-6-5-7-11(8-10)14(17)18;1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4;1-9(15)10-3-2-4-11(7-10)12-5-6-13(14)16-8-12;6-5-2-1-4(7)3-8-5/h5-9,17-18H,1-4H3,(H,15,16);5-9H,1-4H3,(H,15,16);2-9H,15H2,1H3;1-3H/t3*9-;/m000./s1.
What are the key properties of tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid?
tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid has a molecular weight of 1037.47 g/mol, XLogP of 10.75, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid is sourced from PubChem (CID 160808879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).