tert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate

C17H22BrN3O4 — CID 175764686

IUPACtert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)OCC1[C@H]2CN(c3ccc(Br)cn3)C[C@@H]12
InChIInChI=1S/C17H22BrN3O4/c1-17(2,3)25-16(23)20-15(22)24-9-13-11-7-21(8-12(11)13)14-5-4-10(18)6-19-14/h4-6,11-13H,7-9H2,1-3H3,(H,20,22,23)/t11-,12+,13?
InChIKeyAQIHXVZHYZILNN-FUNVUKJBSA-N
MW412.28 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate

tert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate (PubChem CID 175764686) has the molecular formula C17H22BrN3O4 and a molecular weight of 412.28 g/mol. Its IUPAC name is tert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate
PubChem CID175764686
Molecular FormulaC17H22BrN3O4
Molecular Weight412.28 g/mol
Exact Mass411.08
IUPAC Nametert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)OCC1[C@H]2CN(c3ccc(Br)cn3)C[C@@H]12
InChIInChI=1S/C17H22BrN3O4/c1-17(2,3)25-16(23)20-15(22)24-9-13-11-7-21(8-12(11)13)14-5-4-10(18)6-19-14/h4-6,11-13H,7-9H2,1-3H3,(H,20,22,23)/t11-,12+,13?
InChIKeyAQIHXVZHYZILNN-FUNVUKJBSA-N
XLogP3.19
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate
CID 172529779
tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 156558767
tert-butyl N-[(3S,4S)-1-(5-bromo-2-pyridinyl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate
CID 66615423
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
CID 166113585
tert-butyl N-[[1-(5-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 71632208
methyl 2-[1-(5-bromo-2-pyridinyl)piperidin-3-yl]-2-methylpropanoate
CID 133444478
tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate
CID 165371160
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
5-bromo-2-(3-ethoxyazetidin-1-yl)pyridine
CID 130815994
tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate
CID 86713197
tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate
CID 59531439

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate (CID 175764686) is tert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate is CC(C)(C)OC(=O)NC(=O)OCC1[C@H]2CN(c3ccc(Br)cn3)C[C@@H]12.
What is the InChIKey of tert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate?
The InChIKey is AQIHXVZHYZILNN-FUNVUKJBSA-N. The full InChI is InChI=1S/C17H22BrN3O4/c1-17(2,3)25-16(23)20-15(22)24-9-13-11-7-21(8-12(11)13)14-5-4-10(18)6-19-14/h4-6,11-13H,7-9H2,1-3H3,(H,20,22,23)/t11-,12+,13?.
What are the key properties of tert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate?
tert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate has a molecular weight of 412.28 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1R,5S)-3-(5-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxycarbonyl]carbamate is sourced from PubChem (CID 175764686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).