tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate

C24H33BrN4O6 — CID 167574530

IUPACtert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Br)ccn1.CC(C)(C)OC(=O)Nc1cc(C2(O)CCOC2)ccn1
InChIInChI=1S/C14H20N2O4.C10H13BrN2O2/c1-13(2,3)20-12(17)16-11-8-10(4-6-15-11)14(18)5-7-19-9-14;1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8/h4,6,8,18H,5,7,9H2,1-3H3,(H,15,16,17);4-6H,1-3H3,(H,12,13,14)
InChIKeyGIPIMBUKECFMGK-UHFFFAOYSA-N
MW553.45 g/mol
LogP5.23
Rot. Bonds3

About tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate

tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate (PubChem CID 167574530) has the molecular formula C24H33BrN4O6 and a molecular weight of 553.45 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate
PubChem CID167574530
Molecular FormulaC24H33BrN4O6
Molecular Weight553.45 g/mol
Exact Mass552.16
IUPAC Nametert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Br)ccn1.CC(C)(C)OC(=O)Nc1cc(C2(O)CCOC2)ccn1
InChIInChI=1S/C14H20N2O4.C10H13BrN2O2/c1-13(2,3)20-12(17)16-11-8-10(4-6-15-11)14(18)5-7-19-9-14;1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8/h4,6,8,18H,5,7,9H2,1-3H3,(H,15,16,17);4-6H,1-3H3,(H,12,13,14)
InChIKeyGIPIMBUKECFMGK-UHFFFAOYSA-N
XLogP5.23
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.45
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate (CID 167574530) is tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Br)ccn1.CC(C)(C)OC(=O)Nc1cc(C2(O)CCOC2)ccn1.
What is the InChIKey of tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate?
The InChIKey is GIPIMBUKECFMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4.C10H13BrN2O2/c1-13(2,3)20-12(17)16-11-8-10(4-6-15-11)14(18)5-7-19-9-14;1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8/h4,6,8,18H,5,7,9H2,1-3H3,(H,15,16,17);4-6H,1-3H3,(H,12,13,14).
What are the key properties of tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate?
tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate has a molecular weight of 553.45 g/mol, XLogP of 5.23, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 167574530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).