tert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate

C17H20BrN3O2 — CID 172741939

IUPACtert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ncccc1-c1ccc(Br)cn1
InChIInChI=1S/C17H20BrN3O2/c1-11(21-16(22)23-17(2,3)4)15-13(6-5-9-19-15)14-8-7-12(18)10-20-14/h5-11H,1-4H3,(H,21,22)/t11-/m0/s1
InChIKeyJFHOVNQAFBEWSY-NSHDSACASA-N
MW378.27 g/mol
LogP4.49
Rot. Bonds3

About tert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate

tert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate (PubChem CID 172741939) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate
PubChem CID172741939
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Nametert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ncccc1-c1ccc(Br)cn1
InChIInChI=1S/C17H20BrN3O2/c1-11(21-16(22)23-17(2,3)4)15-13(6-5-9-19-15)14-8-7-12(18)10-20-14/h5-11H,1-4H3,(H,21,22)/t11-/m0/s1
InChIKeyJFHOVNQAFBEWSY-NSHDSACASA-N
XLogP4.49
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate
CID 172812395
tert-butyl N-[1-(3-hydroxy-2-pyridinyl)ethyl]carbamate
CID 140527519
tert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-5-methylpyrazin-2-yl]ethyl]carbamate
CID 155167221
tert-butyl N-[1-[3-(5-bromo-2-pyridinyl)-5-methylpyrazin-2-yl]ethyl]carbamate
CID 155167223
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[(1R)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 59347645
tert-butyl N-[1-[(5-bromo-2-pyridinyl)oxy]-3-methylbutan-2-yl]carbamate
CID 175742159
tert-butyl N-[1-(3-pyridin-2-yl-1,6-naphthyridin-2-yl)ethyl]carbamate;1-(3-pyridin-2-yl-1,6-naphthyridin-2-yl)ethanamine
CID 161269157
tert-butyl N-[1-(1,8-naphthyridin-2-yl)ethyl]carbamate
CID 57185264
tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate
CID 177202082
tert-butyl N-[1-(5-bromopyrimidin-2-yl)propan-2-yl]carbamate
CID 172851620

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate (CID 172741939) is tert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ncccc1-c1ccc(Br)cn1.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate?
The InChIKey is JFHOVNQAFBEWSY-NSHDSACASA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-11(21-16(22)23-17(2,3)4)15-13(6-5-9-19-15)14-8-7-12(18)10-20-14/h5-11H,1-4H3,(H,21,22)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate has a molecular weight of 378.27 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate is sourced from PubChem (CID 172741939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).