tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate

C13H19BrN2O5 — CID 170833226

IUPACtert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(Br)c[nH]c1=O
InChIInChI=1S/C13H19BrN2O5/c1-13(2,3)21-12(20)16-6-9(17)10(18)8-4-7(14)5-15-11(8)19/h4-5,9-10,17-18H,6H2,1-3H3,(H,15,19)(H,16,20)
InChIKeyHGVSBHBRLHCNTC-UHFFFAOYSA-N
MW363.21 g/mol
LogP1.06
Rot. Bonds4

About tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170833226) has the molecular formula C13H19BrN2O5 and a molecular weight of 363.21 g/mol. Its IUPAC name is tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate
PubChem CID170833226
Molecular FormulaC13H19BrN2O5
Molecular Weight363.21 g/mol
Exact Mass362.05
IUPAC Nametert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(Br)c[nH]c1=O
InChIInChI=1S/C13H19BrN2O5/c1-13(2,3)21-12(20)16-6-9(17)10(18)8-4-7(14)5-15-11(8)19/h4-5,9-10,17-18H,6H2,1-3H3,(H,15,19)(H,16,20)
InChIKeyHGVSBHBRLHCNTC-UHFFFAOYSA-N
XLogP1.06
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 170831800
tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833437
tert-butyl N-[3,4-dihydroxy-4-(5-methyl-2-oxo-1H-pyridin-3-yl)butyl]carbamate
CID 171884635
tert-butyl N-[3-(4-bromo-2-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833234
tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833188
3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833250
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832087
tert-butyl N-[3-(2,3-dihydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833404
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170833181
tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831686

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate (CID 170833226) is tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1cc(Br)c[nH]c1=O.
What is the InChIKey of tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is HGVSBHBRLHCNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O5/c1-13(2,3)21-12(20)16-6-9(17)10(18)8-4-7(14)5-15-11(8)19/h4-5,9-10,17-18H,6H2,1-3H3,(H,15,19)(H,16,20).
What are the key properties of tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 363.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170833226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).