tert-butyl N-hydroxy-N-[3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]carbamate

C11H19N3O4S — CID 162376612

IUPACtert-butyl N-hydroxy-N-[3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]carbamate
SMILESCc1nnc(C(CCO)N(O)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C11H19N3O4S/c1-7-12-13-9(19-7)8(5-6-15)14(17)10(16)18-11(2,3)4/h8,15,17H,5-6H2,1-4H3
InChIKeySMYABBMUIIUIMR-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.90
Rot. Bonds4

About tert-butyl N-hydroxy-N-[3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]carbamate

tert-butyl N-hydroxy-N-[3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]carbamate (PubChem CID 162376612) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is tert-butyl N-hydroxy-N-[3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-hydroxy-N-[3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]carbamate
PubChem CID162376612
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Nametert-butyl N-hydroxy-N-[3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]carbamate
SMILESCc1nnc(C(CCO)N(O)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C11H19N3O4S/c1-7-12-13-9(19-7)8(5-6-15)14(17)10(16)18-11(2,3)4/h8,15,17H,5-6H2,1-4H3
InChIKeySMYABBMUIIUIMR-UHFFFAOYSA-N
XLogP1.90
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-hydroxy-N-[3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-hydroxy-N-[3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]carbamate (CID 162376612) is tert-butyl N-hydroxy-N-[3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-hydroxy-N-[3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-hydroxy-N-[3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]carbamate is Cc1nnc(C(CCO)N(O)C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-hydroxy-N-[3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]carbamate?
The InChIKey is SMYABBMUIIUIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-7-12-13-9(19-7)8(5-6-15)14(17)10(16)18-11(2,3)4/h8,15,17H,5-6H2,1-4H3.
What are the key properties of tert-butyl N-hydroxy-N-[3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]carbamate?
tert-butyl N-hydroxy-N-[3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]carbamate has a molecular weight of 289.36 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-hydroxy-N-[3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]carbamate is sourced from PubChem (CID 162376612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).