tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine

C31H38BBrN4O4 — CID 161312375

IUPACtert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine
SMILESC[C@H](N)c1cccc(-c2cccnc2)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1.OB(O)c1cccnc1
InChIInChI=1S/C13H18BrNO2.C13H14N2.C5H6BNO2/c1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4;1-10(14)11-4-2-5-12(8-11)13-6-3-7-15-9-13;8-6(9)5-2-1-3-7-4-5/h5-9H,1-4H3,(H,15,16);2-10H,14H2,1H3;1-4,8-9H/t9-;10-;/m00./s1
InChIKeyVJBFRIPXLPRUDT-BQIYPQAWSA-N
MW621.39 g/mol
LogP5.56
Rot. Bonds5

About tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine

tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine (PubChem CID 161312375) has the molecular formula C31H38BBrN4O4 and a molecular weight of 621.39 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine
PubChem CID161312375
Molecular FormulaC31H38BBrN4O4
Molecular Weight621.39 g/mol
Exact Mass620.22
IUPAC Nametert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine
SMILESC[C@H](N)c1cccc(-c2cccnc2)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1.OB(O)c1cccnc1
InChIInChI=1S/C13H18BrNO2.C13H14N2.C5H6BNO2/c1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4;1-10(14)11-4-2-5-12(8-11)13-6-3-7-15-9-13;8-6(9)5-2-1-3-7-4-5/h5-9H,1-4H3,(H,15,16);2-10H,14H2,1H3;1-4,8-9H/t9-;10-;/m00./s1
InChIKeyVJBFRIPXLPRUDT-BQIYPQAWSA-N
XLogP5.56
TPSA130.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.39
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate
CID 15097557
1-[1-(3-Bromophenyl)-2,2-dipyridin-3-ylethyl]-3-cyclohexylurea
CID 66962438
1-[1-(3-Bromophenyl)-2,2-dipyridin-3-ylethyl]-3-propylurea
CID 66962902
1-[1-(3-Bromophenyl)-2,2-dipyridin-3-ylethyl]-3-methylurea
CID 66962980
tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate
CID 67402228
tert-butyl N-[2-[4-(8-bromoisoquinolin-6-yl)phenyl]ethyl]carbamate
CID 67402661
tert-butyl N-[2-[3-(5-bromo-3-pyridinyl)phenyl]propan-2-yl]carbamate
CID 68736397
tert-butyl N-[1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate
CID 68739433
tert-Butyl 3-(5-bromopyridin-3-yl)benzylcarbamate
CID 68763633
tert-butyl N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate
CID 68934298
tert-butyl N-[(1R)-1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate
CID 68937589
tert-butyl N-[(1R)-1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate
CID 70358955

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine?
The IUPAC name of tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine (CID 161312375) is tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine.
What is the SMILES notation for tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine?
The canonical SMILES for tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine is C[C@H](N)c1cccc(-c2cccnc2)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1.OB(O)c1cccnc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine?
The InChIKey is VJBFRIPXLPRUDT-BQIYPQAWSA-N. The full InChI is InChI=1S/C13H18BrNO2.C13H14N2.C5H6BNO2/c1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4;1-10(14)11-4-2-5-12(8-11)13-6-3-7-15-9-13;8-6(9)5-2-1-3-7-4-5/h5-9H,1-4H3,(H,15,16);2-10H,14H2,1H3;1-4,8-9H/t9-;10-;/m00./s1.
What are the key properties of tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine?
tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine has a molecular weight of 621.39 g/mol, XLogP of 5.56, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine is sourced from PubChem (CID 161312375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).