tert-butyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H25N3O3S — CID 106379964

IUPACtert-butyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NCc1csc(=O)[nH]1)C2
InChIInChI=1S/C16H25N3O3S/c1-16(2,3)22-15(21)19-12-4-5-13(19)7-10(6-12)17-8-11-9-23-14(20)18-11/h9-10,12-13,17H,4-8H2,1-3H3,(H,18,20)
InChIKeyPBKOXUZIRBPHRX-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.46
Rot. Bonds3

About tert-butyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 106379964) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is tert-butyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID106379964
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Nametert-butyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NCc1csc(=O)[nH]1)C2
InChIInChI=1S/C16H25N3O3S/c1-16(2,3)22-15(21)19-12-4-5-13(19)7-10(6-12)17-8-11-9-23-14(20)18-11/h9-10,12-13,17H,4-8H2,1-3H3,(H,18,20)
InChIKeyPBKOXUZIRBPHRX-UHFFFAOYSA-N
XLogP2.46
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 106379964) is tert-butyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(NCc1csc(=O)[nH]1)C2.
What is the InChIKey of tert-butyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PBKOXUZIRBPHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-16(2,3)22-15(21)19-12-4-5-13(19)7-10(6-12)17-8-11-9-23-14(20)18-11/h9-10,12-13,17H,4-8H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 106379964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).