tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate

C13H19BrN2O4 — CID 170833174

IUPACtert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(Br)cn1
InChIInChI=1S/C13H19BrN2O4/c1-13(2,3)20-12(19)16-7-10(17)11(18)9-5-4-8(14)6-15-9/h4-6,10-11,17-18H,7H2,1-3H3,(H,16,19)
InChIKeyZRQLIMYKEFSIGX-UHFFFAOYSA-N
MW347.21 g/mol
LogP1.76
Rot. Bonds4

About tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170833174) has the molecular formula C13H19BrN2O4 and a molecular weight of 347.21 g/mol. Its IUPAC name is tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170833174
Molecular FormulaC13H19BrN2O4
Molecular Weight347.21 g/mol
Exact Mass346.05
IUPAC Nametert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(Br)cn1
InChIInChI=1S/C13H19BrN2O4/c1-13(2,3)20-12(19)16-7-10(17)11(18)9-5-4-8(14)6-15-9/h4-6,10-11,17-18H,7H2,1-3H3,(H,16,19)
InChIKeyZRQLIMYKEFSIGX-UHFFFAOYSA-N
XLogP1.76
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate
CID 86713197
tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
CID 170832479
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
CID 170831522
tert-butyl N-[3-(2-aminopyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170831631
tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833437
tert-butyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-pyridinyl]butyl]carbamate
CID 171884622
tert-butyl N-[3-(4-bromo-2-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833234
methyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylate
CID 171885304
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate
CID 170832490
tert-butyl N-[2,3-dihydroxy-3-(5-methyl-1,3-thiazol-2-yl)propyl]carbamate
CID 170831524
tert-butyl N-[3-(3,5-dimethyl-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170831851
tert-butyl N-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 177054913

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate (CID 170833174) is tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1ccc(Br)cn1.
What is the InChIKey of tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is ZRQLIMYKEFSIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4/c1-13(2,3)20-12(19)16-7-10(17)11(18)9-5-4-8(14)6-15-9/h4-6,10-11,17-18H,7H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 347.21 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170833174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).