(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethanamine;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane

C42H56Br2N4O7 — CID 160567860

IUPAC(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethanamine;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
SMILESC.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(Br)cn1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.N[C@@H](Cc1ccccc1)c1ccc(Br)cn1
InChIInChI=1S/C18H21BrN2O2.C13H13BrN2.C10H18O5.CH4/c1-18(2,3)23-17(22)21-16(11-13-7-5-4-6-8-13)15-10-9-14(19)12-20-15;14-11-6-7-13(16-9-11)12(15)8-10-4-2-1-3-5-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;/h4-10,12,16H,11H2,1-3H3,(H,21,22);1-7,9,12H,8,15H2;1-6H3;1H4/t16-;12-;;/m00../s1
InChIKeyRADUNSVQIBYKMW-IJDNCPKBSA-N
MW888.74 g/mol
LogP11.25
Rot. Bonds7

About (1S)-1-(5-bromo-2-pyridinyl)-2-phenylethanamine;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane

(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethanamine;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane (PubChem CID 160567860) has the molecular formula C42H56Br2N4O7 and a molecular weight of 888.74 g/mol. Its IUPAC name is (1S)-1-(5-bromo-2-pyridinyl)-2-phenylethanamine;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane.

Molecular Properties

Compound Name(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethanamine;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
PubChem CID160567860
Molecular FormulaC42H56Br2N4O7
Molecular Weight888.74 g/mol
Exact Mass886.25
IUPAC Name(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethanamine;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
SMILESC.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(Br)cn1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.N[C@@H](Cc1ccccc1)c1ccc(Br)cn1
InChIInChI=1S/C18H21BrN2O2.C13H13BrN2.C10H18O5.CH4/c1-18(2,3)23-17(22)21-16(11-13-7-5-4-6-8-13)15-10-9-14(19)12-20-15;14-11-6-7-13(16-9-11)12(15)8-10-4-2-1-3-5-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;/h4-10,12,16H,11H2,1-3H3,(H,21,22);1-7,9,12H,8,15H2;1-6H3;1H4/t16-;12-;;/m00../s1
InChIKeyRADUNSVQIBYKMW-IJDNCPKBSA-N
XLogP11.25
TPSA151.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.74
LogP ≤ 511.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(S)-tert-butyl((3-bromopyridin-2-yl)(4-(trifluoromethyl)phenyl)methyl)carbamate
CID 71164782
tert-butyl N-[1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71185103
(S)-tert-butyl 1-(3-bromopyridin-2-yl)-2-(3,5-difluorophenyl)ethylcarbamate
CID 71185105
tert-butyl N-[(3-bromopyridin-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 78018688
tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(fluoromethyl)phenyl]methyl]carbamate
CID 90124808
tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamate
CID 90168112
tert-Butyl (S)-(1-(5-amino-3-bromopyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)carbamate
CID 90290195
(S)-tert-butyl 1-(3,5-dibromopyridin-2-yl)-2-(3,5-difluorophenyl)ethylcarbamate
CID 90385836
tert-butyl N-[1-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 117600633
1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfinamoylurea
CID 122647307
tert-butyl N-[1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 123834219
tert-butyl N-[(S)-[3-(methylidene-lambda3-bromanyl)pyridin-2-yl]-[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 144497170

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-bromo-2-pyridinyl)-2-phenylethanamine;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane?
The IUPAC name of (1S)-1-(5-bromo-2-pyridinyl)-2-phenylethanamine;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane (CID 160567860) is (1S)-1-(5-bromo-2-pyridinyl)-2-phenylethanamine;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane.
What is the SMILES notation for (1S)-1-(5-bromo-2-pyridinyl)-2-phenylethanamine;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane?
The canonical SMILES for (1S)-1-(5-bromo-2-pyridinyl)-2-phenylethanamine;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane is C.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(Br)cn1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.N[C@@H](Cc1ccccc1)c1ccc(Br)cn1.
What is the InChIKey of (1S)-1-(5-bromo-2-pyridinyl)-2-phenylethanamine;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane?
The InChIKey is RADUNSVQIBYKMW-IJDNCPKBSA-N. The full InChI is InChI=1S/C18H21BrN2O2.C13H13BrN2.C10H18O5.CH4/c1-18(2,3)23-17(22)21-16(11-13-7-5-4-6-8-13)15-10-9-14(19)12-20-15;14-11-6-7-13(16-9-11)12(15)8-10-4-2-1-3-5-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;/h4-10,12,16H,11H2,1-3H3,(H,21,22);1-7,9,12H,8,15H2;1-6H3;1H4/t16-;12-;;/m00../s1.
What are the key properties of (1S)-1-(5-bromo-2-pyridinyl)-2-phenylethanamine;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane?
(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethanamine;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane has a molecular weight of 888.74 g/mol, XLogP of 11.25, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-bromo-2-pyridinyl)-2-phenylethanamine;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane is sourced from PubChem (CID 160567860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).