2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine

C47H51BrN4O6 — CID 158420272

IUPAC2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine
SMILESCOC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(C[C@H](C)c2ccccc2)cn1.C[C@@H](Cc1ccc(C(=O)CO)nc1)c1ccccc1.C[C@@H](N)c1ccccc1
InChIInChI=1S/2C16H17NO2.C8H11N.C7H6BrNO2/c1-12(14-6-4-3-5-7-14)10-13-8-9-15(17-11-13)16(18)19-2;1-12(14-5-3-2-4-6-14)9-13-7-8-15(17-10-13)16(19)11-18;1-7(9)8-5-3-2-4-6-8;1-11-7(10)6-3-2-5(8)4-9-6/h3-9,11-12H,10H2,1-2H3;2-8,10,12,18H,9,11H2,1H3;2-7H,9H2,1H3;2-4H,1H3/t2*12-;7-;/m001./s1
InChIKeyHAKCZHRRMUNZCZ-LBLZRSJLSA-N
MW847.85 g/mol
LogP9.15
Rot. Bonds11

About 2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine

2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine (PubChem CID 158420272) has the molecular formula C47H51BrN4O6 and a molecular weight of 847.85 g/mol. Its IUPAC name is 2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine.

Molecular Properties

Compound Name2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine
PubChem CID158420272
Molecular FormulaC47H51BrN4O6
Molecular Weight847.85 g/mol
Exact Mass846.30
IUPAC Name2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine
SMILESCOC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(C[C@H](C)c2ccccc2)cn1.C[C@@H](Cc1ccc(C(=O)CO)nc1)c1ccccc1.C[C@@H](N)c1ccccc1
InChIInChI=1S/2C16H17NO2.C8H11N.C7H6BrNO2/c1-12(14-6-4-3-5-7-14)10-13-8-9-15(17-11-13)16(18)19-2;1-12(14-5-3-2-4-6-14)9-13-7-8-15(17-10-13)16(19)11-18;1-7(9)8-5-3-2-4-6-8;1-11-7(10)6-3-2-5(8)4-9-6/h3-9,11-12H,10H2,1-2H3;2-8,10,12,18H,9,11H2,1H3;2-7H,9H2,1H3;2-4H,1H3/t2*12-;7-;/m001./s1
InChIKeyHAKCZHRRMUNZCZ-LBLZRSJLSA-N
XLogP9.15
TPSA154.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.85
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine with MolForge

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Related Compounds

methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate
CID 159420112
methyl 5-bromopyridine-2-carboxylate
CID 7016458
ethane;methyl 5-bromopyridine-2-carboxylate
CID 143416930
methyl 5-(1-aminoethyl)pyridine-2-carboxylate;hydrochloride
CID 175154061
ethane;9H-fluoren-9-amine;1-[5-(9H-fluoren-9-ylmethyl)-2-pyridinyl]-2-hydroxyethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(fluoren-9-ylideneamino)pyridine-2-carboxylate;methyl 5-(9H-fluoren-9-ylmethyl)pyridine-2-carboxylate;hydrochloride
CID 158844237
methyl 5-(hydroxymethyl)pyridine-2-carboxylate
CID 18974051
methyl 5-[(1R)-1-amino-2-hydroxyethyl]pyridine-2-carboxylate
CID 131869040
5-bromo-N-[1-(4-bromophenyl)propan-2-yl]pyridine-2-carboxamide
CID 62953884
ethyl 5-(2-aminopropyl)pyridine-2-carboxylate
CID 15067117
5-bromopyridin-2-amine;iodozinc(1+);methyl (2S)-3-(6-amino-3-pyridinyl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate;methyl (2R)-2-methanidylpropanoate
CID 161427084
5-bromo-N-phenylmethoxypyridine-2-carboxamide
CID 62998593
4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one
CID 116599054

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine?
The IUPAC name of 2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine (CID 158420272) is 2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine.
What is the SMILES notation for 2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine?
The canonical SMILES for 2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine is COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(C[C@H](C)c2ccccc2)cn1.C[C@@H](Cc1ccc(C(=O)CO)nc1)c1ccccc1.C[C@@H](N)c1ccccc1.
What is the InChIKey of 2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine?
The InChIKey is HAKCZHRRMUNZCZ-LBLZRSJLSA-N. The full InChI is InChI=1S/2C16H17NO2.C8H11N.C7H6BrNO2/c1-12(14-6-4-3-5-7-14)10-13-8-9-15(17-11-13)16(18)19-2;1-12(14-5-3-2-4-6-14)9-13-7-8-15(17-10-13)16(19)11-18;1-7(9)8-5-3-2-4-6-8;1-11-7(10)6-3-2-5(8)4-9-6/h3-9,11-12H,10H2,1-2H3;2-8,10,12,18H,9,11H2,1H3;2-7H,9H2,1H3;2-4H,1H3/t2*12-;7-;/m001./s1.
What are the key properties of 2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine?
2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine has a molecular weight of 847.85 g/mol, XLogP of 9.15, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine is sourced from PubChem (CID 158420272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).