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

C44H56BBr2N5O6 — CID 157459112

IUPAC2-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
SMILESBrc1ccccn1.C[C@H](N)c1cccc(-c2ccccn2)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
InChIInChI=1S/C13H20BNO4.C13H18BrNO2.C13H14N2.C5H4BrN/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;1-10(14)11-5-4-6-12(9-11)13-7-2-3-8-15-13;6-5-3-1-2-4-7-5/h5-9,17-18H,1-4H3,(H,15,16);5-9H,1-4H3,(H,15,16);2-10H,14H2,1H3;1-4H/t2*9-;10-;/m000./s1
InChIKeyBTSDOYXUQLXLEO-LXZDUHCBSA-N
MW921.58 g/mol
LogP9.60
Rot. Bonds7

About 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

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 (PubChem CID 157459112) has the molecular formula C44H56BBr2N5O6 and a molecular weight of 921.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID157459112
Molecular FormulaC44H56BBr2N5O6
Molecular Weight921.58 g/mol
Exact Mass919.27
IUPAC Name2-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
SMILESBrc1ccccn1.C[C@H](N)c1cccc(-c2ccccn2)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
InChIInChI=1S/C13H20BNO4.C13H18BrNO2.C13H14N2.C5H4BrN/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;1-10(14)11-5-4-6-12(9-11)13-7-2-3-8-15-13;6-5-3-1-2-4-7-5/h5-9,17-18H,1-4H3,(H,15,16);5-9H,1-4H3,(H,15,16);2-10H,14H2,1H3;1-4H/t2*9-;10-;/m000./s1
InChIKeyBTSDOYXUQLXLEO-LXZDUHCBSA-N
XLogP9.60
TPSA168.92 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.58
LogP ≤ 59.60
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'}

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Related Compounds

Tert-butyl[3-(5-bromopyrid-2-yl)phenyl]methylcarbamate
CID 86664991
2-(3-Bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine
CID 157063490
2-Bromo-5-methyl-4-(4-phenylphenyl)pyridine;2-(3-bromo-5-phenylphenyl)-5-methyl-4-(4-phenylphenyl)pyridine;2-(3-bromo-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157201075
Tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid;methane
CID 157214195
Tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid
CID 157305859
4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid
CID 157358188
8-bromoquinoline;tert-butyl 4-quinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 157535809
5-Bromo-4-methyl-2-(3-phenylphenyl)pyridine;2,5-dibromo-3-methylpyridine;methane;(3-phenylphenyl)boronic acid
CID 157611147
Tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-methyl-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;(2-methyl-4-pyridinyl)boronic acid
CID 157742798
tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate
CID 157951978
tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine
CID 158289115
tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-4-ylphenyl)ethanamine
CID 158340824

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccccn1.C[C@H](N)c1cccc(-c2ccccn2)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.
What is the InChIKey of 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?
The InChIKey is BTSDOYXUQLXLEO-LXZDUHCBSA-N. The full InChI is InChI=1S/C13H20BNO4.C13H18BrNO2.C13H14N2.C5H4BrN/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;1-10(14)11-5-4-6-12(9-11)13-7-2-3-8-15-13;6-5-3-1-2-4-7-5/h5-9,17-18H,1-4H3,(H,15,16);5-9H,1-4H3,(H,15,16);2-10H,14H2,1H3;1-4H/t2*9-;10-;/m000./s1.
What are the key properties of 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?
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 has a molecular weight of 921.58 g/mol, XLogP of 9.60, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157459112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).