(4aR,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C15H25N3O2 — CID 100905127

IUPAC(4aR,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCC(C)(C)c1nc(CN2CCO[C@H]3CCCC[C@H]32)no1
InChIInChI=1S/C15H25N3O2/c1-15(2,3)14-16-13(17-20-14)10-18-8-9-19-12-7-5-4-6-11(12)18/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyZSJKYFHCKNSYIS-NEPJUHHUSA-N
MW279.38 g/mol
LogP2.51
Rot. Bonds2

About (4aR,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aR,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 100905127) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is (4aR,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID100905127
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name(4aR,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCC(C)(C)c1nc(CN2CCO[C@H]3CCCC[C@H]32)no1
InChIInChI=1S/C15H25N3O2/c1-15(2,3)14-16-13(17-20-14)10-18-8-9-19-12-7-5-4-6-11(12)18/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyZSJKYFHCKNSYIS-NEPJUHHUSA-N
XLogP2.51
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Launch Full Analysis

Related Compounds

(4aS,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94171696
(3R)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide
CID 129347105
2-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]acetic acid
CID 61369742
N-[[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]methyl]methanesulfonamide
CID 47053532
3-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62467458
6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-ethylpyridin-2-amine
CID 79244022
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908645
5-tert-butyl-3-[[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 94032371
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2,2-dimethylpropan-1-amine
CID 62259530
(4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94436032
2-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]acetic acid
CID 62690798
1-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-pyridinyl]-N-methylmethanamine
CID 106906421

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aR,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 100905127) is (4aR,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aR,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aR,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is CC(C)(C)c1nc(CN2CCO[C@H]3CCCC[C@H]32)no1.
What is the InChIKey of (4aR,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is ZSJKYFHCKNSYIS-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-15(2,3)14-16-13(17-20-14)10-18-8-9-19-12-7-5-4-6-11(12)18/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (4aR,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aR,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 279.38 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 100905127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).