tert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate

C18H26BrN3O4 — CID 58965114

IUPACtert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate
SMILESCN(CCOC[C@@H]1CC(c2ccc(Br)cn2)=NO1)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H26BrN3O4/c1-18(2,3)25-17(23)11-22(4)7-8-24-12-14-9-16(21-26-14)15-6-5-13(19)10-20-15/h5-6,10,14H,7-9,11-12H2,1-4H3/t14-/m0/s1
InChIKeyVWAATCYLRIKQPA-AWEZNQCLSA-N
MW428.33 g/mol
LogP2.63
Rot. Bonds8

About tert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate

tert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate (PubChem CID 58965114) has the molecular formula C18H26BrN3O4 and a molecular weight of 428.33 g/mol. Its IUPAC name is tert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate
PubChem CID58965114
Molecular FormulaC18H26BrN3O4
Molecular Weight428.33 g/mol
Exact Mass427.11
IUPAC Nametert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate
SMILESCN(CCOC[C@@H]1CC(c2ccc(Br)cn2)=NO1)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H26BrN3O4/c1-18(2,3)25-17(23)11-22(4)7-8-24-12-14-9-16(21-26-14)15-6-5-13(19)10-20-15/h5-6,10,14H,7-9,11-12H2,1-4H3/t14-/m0/s1
InChIKeyVWAATCYLRIKQPA-AWEZNQCLSA-N
XLogP2.63
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate (CID 58965114) is tert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate is CN(CCOC[C@@H]1CC(c2ccc(Br)cn2)=NO1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate?
The InChIKey is VWAATCYLRIKQPA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26BrN3O4/c1-18(2,3)25-17(23)11-22(4)7-8-24-12-14-9-16(21-26-14)15-6-5-13(19)10-20-15/h5-6,10,14H,7-9,11-12H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate?
tert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate has a molecular weight of 428.33 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate is sourced from PubChem (CID 58965114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).