tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate

C13H19BrN2O3 — CID 15541797

IUPACtert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)Cc1cncc(Br)c1
InChIInChI=1S/C13H19BrN2O3/c1-13(2,3)19-12(18)16(4-5-17)9-10-6-11(14)8-15-7-10/h6-8,17H,4-5,9H2,1-3H3
InChIKeyLUVVTAJWBCXLGM-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.57
Rot. Bonds4

About tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 15541797) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
PubChem CID15541797
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Nametert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)Cc1cncc(Br)c1
InChIInChI=1S/C13H19BrN2O3/c1-13(2,3)19-12(18)16(4-5-17)9-10-6-11(14)8-15-7-10/h6-8,17H,4-5,9H2,1-3H3
InChIKeyLUVVTAJWBCXLGM-UHFFFAOYSA-N
XLogP2.57
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate
CID 172594045
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22265925
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(cyclopropylmethyl)carbamate
CID 146676934
tert-butyl N-[(4-bromo-3-methylphenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 70935034
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
methyl 5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(methoxymethoxy)pyridine-2-carboxylate
CID 171490361
tert-butyl N-(2-hydroxyethyl)-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 554102
[[3-(5-bromo-3-pyridinyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate
CID 150617844
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane
CID 159549673
tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
2-[(5-bromo-3-pyridinyl)methyl-butylamino]ethanol
CID 115586341

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate (CID 15541797) is tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate is CC(C)(C)OC(=O)N(CCO)Cc1cncc(Br)c1.
What is the InChIKey of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate?
The InChIKey is LUVVTAJWBCXLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-13(2,3)19-12(18)16(4-5-17)9-10-6-11(14)8-15-7-10/h6-8,17H,4-5,9H2,1-3H3.
What are the key properties of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate?
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 331.21 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 15541797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).