tert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

C17H27N3O3 — CID 86803871

IUPACtert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cnc(CN2CC3CCCC(C2)N3C(=O)OC(C)(C)C)o1
InChIInChI=1S/C17H27N3O3/c1-12-8-18-15(22-12)11-19-9-13-6-5-7-14(10-19)20(13)16(21)23-17(2,3)4/h8,13-14H,5-7,9-11H2,1-4H3
InChIKeyFUJCZKYBCNIEBJ-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.96
Rot. Bonds2

About tert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 86803871) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID86803871
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cnc(CN2CC3CCCC(C2)N3C(=O)OC(C)(C)C)o1
InChIInChI=1S/C17H27N3O3/c1-12-8-18-15(22-12)11-19-9-13-6-5-7-14(10-19)20(13)16(21)23-17(2,3)4/h8,13-14H,5-7,9-11H2,1-4H3
InChIKeyFUJCZKYBCNIEBJ-UHFFFAOYSA-N
XLogP2.96
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 86803870
tert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 97073383
tert-butyl 3-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103275614
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 3-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 71250559
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 123747514
tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 97071790
tert-butyl 2-[2-[(5-methyl-1,3-oxazol-2-yl)methylamino]propyl]piperidine-1-carboxylate
CID 114180017
5-methyl-2-[[3-(4-propan-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-1,3-oxazole
CID 126892374
tert-butyl 3-(2-amino-2-methyl-3H-pyridine-5-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 163980850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (CID 86803871) is tert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is Cc1cnc(CN2CC3CCCC(C2)N3C(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is FUJCZKYBCNIEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12-8-18-15(22-12)11-19-9-13-6-5-7-14(10-19)20(13)16(21)23-17(2,3)4/h8,13-14H,5-7,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 86803871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).