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

C13H19BrN2O3 — CID 86713197

IUPACtert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)c1ccc(Br)cn1
InChIInChI=1S/C13H19BrN2O3/c1-13(2,3)19-12(18)15-7-6-11(17)10-5-4-9(14)8-16-10/h4-5,8,11,17H,6-7H2,1-3H3,(H,15,18)
InChIKeyMSORATRYHKFJQR-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.79
Rot. Bonds4

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

tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate (PubChem CID 86713197) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate
PubChem CID86713197
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Nametert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)c1ccc(Br)cn1
InChIInChI=1S/C13H19BrN2O3/c1-13(2,3)19-12(18)15-7-6-11(17)10-5-4-9(14)8-16-10/h4-5,8,11,17H,6-7H2,1-3H3,(H,15,18)
InChIKeyMSORATRYHKFJQR-UHFFFAOYSA-N
XLogP2.79
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170833174
tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 146021302
tert-butyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-pyridinyl]butyl]carbamate
CID 171884622
tert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate
CID 21064725
tert-butyl N-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 177054913
methyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylate
CID 171885304
tert-butyl N-[4-(6-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171885899
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
tert-butyl N-[3-hydroxy-3-(1,3-thiazol-2-yl)propyl]carbamate
CID 70144327
methyl 2-(4-bromo-2-pyridinyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 164878096
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[(5-bromo-2-pyridinyl)amino]carbamate
CID 90190519

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate (CID 86713197) is tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate is CC(C)(C)OC(=O)NCCC(O)c1ccc(Br)cn1.
What is the InChIKey of tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate?
The InChIKey is MSORATRYHKFJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-13(2,3)19-12(18)15-7-6-11(17)10-5-4-9(14)8-16-10/h4-5,8,11,17H,6-7H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate?
tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate has a molecular weight of 331.21 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate is sourced from PubChem (CID 86713197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).