tert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H26N2O4 — CID 171964352

IUPACtert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1noc(C)c1C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-10-14(11(2)23-18-10)17(21)8-12-6-7-13(9-17)19(12)15(20)22-16(3,4)5/h12-13,21H,6-9H2,1-5H3
InChIKeyQULJOFVULJLLJR-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.04
Rot. Bonds1

About tert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171964352) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171964352
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1noc(C)c1C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-10-14(11(2)23-18-10)17(21)8-12-6-7-13(9-17)19(12)15(20)22-16(3,4)5/h12-13,21H,6-9H2,1-5H3
InChIKeyQULJOFVULJLLJR-UHFFFAOYSA-N
XLogP3.04
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
CID 124544654
tert-butyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67463235
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263
tert-butyl (1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98048603
tert-butyl 3-[(2,6-dimethylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962121
tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964770
tert-butyl 3-cyclopropyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953219
tert-butyl 7-hydroxy-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963928
benzyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964374
tert-butyl 3-(3-fluoro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67464903
tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963312
tert-butyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960268

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171964352) is tert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1noc(C)c1C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QULJOFVULJLLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-10-14(11(2)23-18-10)17(21)8-12-6-7-13(9-17)19(12)15(20)22-16(3,4)5/h12-13,21H,6-9H2,1-5H3.
What are the key properties of tert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171964352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).