tert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate

C12H19N3O6 — CID 170831800

IUPACtert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(=O)[nH][nH]c1=O
InChIInChI=1S/C12H19N3O6/c1-12(2,3)21-11(20)13-5-7(16)9(18)6-4-8(17)14-15-10(6)19/h4,7,9,16,18H,5H2,1-3H3,(H,13,20)(H,14,17)(H,15,19)
InChIKeySTRAQGXOHKSIJI-UHFFFAOYSA-N
MW301.30 g/mol
LogP-1.02
Rot. Bonds4

About tert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170831800) has the molecular formula C12H19N3O6 and a molecular weight of 301.30 g/mol. Its IUPAC name is tert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate
PubChem CID170831800
Molecular FormulaC12H19N3O6
Molecular Weight301.30 g/mol
Exact Mass301.13
IUPAC Nametert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(=O)[nH][nH]c1=O
InChIInChI=1S/C12H19N3O6/c1-12(2,3)21-11(20)13-5-7(16)9(18)6-4-8(17)14-15-10(6)19/h4,7,9,16,18H,5H2,1-3H3,(H,13,20)(H,14,17)(H,15,19)
InChIKeySTRAQGXOHKSIJI-UHFFFAOYSA-N
XLogP-1.02
TPSA144.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-1.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate
CID 170833226
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-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170832899
tert-butyl N-[3-(2,3-dihydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833404
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831686
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
tert-butyl N-[2,3-dihydroxy-3-(4-hydroxy-2-methylphenyl)propyl]carbamate
CID 170831737
4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid
CID 170831798
tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833188
tert-butyl N-[3,4-dihydroxy-4-(5-methyl-2-oxo-1H-pyridin-3-yl)butyl]carbamate
CID 171884635

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate (CID 170831800) is tert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1cc(=O)[nH][nH]c1=O.
What is the InChIKey of tert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is STRAQGXOHKSIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O6/c1-12(2,3)21-11(20)13-5-7(16)9(18)6-4-8(17)14-15-10(6)19/h4,7,9,16,18H,5H2,1-3H3,(H,13,20)(H,14,17)(H,15,19).
What are the key properties of tert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 301.30 g/mol, XLogP of -1.02, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170831800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).