tert-butyl N-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl]carbamate

C13H21N3O4 — CID 170831567

IUPACtert-butyl N-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl]carbamate
SMILESCc1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C13H21N3O4/c1-8-5-6-9(16-15-8)11(18)10(17)7-14-12(19)20-13(2,3)4/h5-6,10-11,17-18H,7H2,1-4H3,(H,14,19)
InChIKeyXQYDNCUNHZQKKU-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.70
Rot. Bonds4

About tert-butyl N-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl]carbamate

tert-butyl N-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl]carbamate (PubChem CID 170831567) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is tert-butyl N-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl]carbamate
PubChem CID170831567
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Nametert-butyl N-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl]carbamate
SMILESCc1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C13H21N3O4/c1-8-5-6-9(16-15-8)11(18)10(17)7-14-12(19)20-13(2,3)4/h5-6,10-11,17-18H,7H2,1-4H3,(H,14,19)
InChIKeyXQYDNCUNHZQKKU-UHFFFAOYSA-N
XLogP0.70
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl]carbamate (CID 170831567) is tert-butyl N-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl]carbamate is Cc1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl N-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl]carbamate?
The InChIKey is XQYDNCUNHZQKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-8-5-6-9(16-15-8)11(18)10(17)7-14-12(19)20-13(2,3)4/h5-6,10-11,17-18H,7H2,1-4H3,(H,14,19).
What are the key properties of tert-butyl N-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl]carbamate?
tert-butyl N-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl]carbamate has a molecular weight of 283.33 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl]carbamate is sourced from PubChem (CID 170831567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).