2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-tert-butyl-1,3-oxazole

C15H25N3O — CID 102682683

IUPAC2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-tert-butyl-1,3-oxazole
SMILESCC(C)(C)c1cnc(CN2C[C@@H]3CCCN[C@@H]3C2)o1
InChIInChI=1S/C15H25N3O/c1-15(2,3)13-7-17-14(19-13)10-18-8-11-5-4-6-16-12(11)9-18/h7,11-12,16H,4-6,8-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyVTJJXQKKQIAZBG-NWDGAFQWSA-N
MW263.38 g/mol
LogP2.16
Rot. Bonds2

About 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-tert-butyl-1,3-oxazole

2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-tert-butyl-1,3-oxazole (PubChem CID 102682683) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-tert-butyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-tert-butyl-1,3-oxazole
PubChem CID102682683
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-tert-butyl-1,3-oxazole
SMILESCC(C)(C)c1cnc(CN2C[C@@H]3CCCN[C@@H]3C2)o1
InChIInChI=1S/C15H25N3O/c1-15(2,3)13-7-17-14(19-13)10-18-8-11-5-4-6-16-12(11)9-18/h7,11-12,16H,4-6,8-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyVTJJXQKKQIAZBG-NWDGAFQWSA-N
XLogP2.16
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-tert-butyl-1,3-oxazole with MolForge

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Related Compounds

(4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113451676
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1,3-benzoxazole
CID 102682244
[4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]-trimethylsilane
CID 103438232
6-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682610
2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 102682855
2-[(3-cyclopropylpiperazin-1-yl)methyl]-5-methyl-1,3-oxazole
CID 106376781
6-[(3-ethylimidazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678545
6-[(4-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678287
6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682003
6-[(2-ethylpyrazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678285
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]piperidine-3-carbaldehyde
CID 62655137
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-tert-butyl-1,3-oxazole?
The IUPAC name of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-tert-butyl-1,3-oxazole (CID 102682683) is 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-tert-butyl-1,3-oxazole.
What is the SMILES notation for 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-tert-butyl-1,3-oxazole?
The canonical SMILES for 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-tert-butyl-1,3-oxazole is CC(C)(C)c1cnc(CN2C[C@@H]3CCCN[C@@H]3C2)o1.
What is the InChIKey of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-tert-butyl-1,3-oxazole?
The InChIKey is VTJJXQKKQIAZBG-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H25N3O/c1-15(2,3)13-7-17-14(19-13)10-18-8-11-5-4-6-16-12(11)9-18/h7,11-12,16H,4-6,8-10H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-tert-butyl-1,3-oxazole?
2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-tert-butyl-1,3-oxazole has a molecular weight of 263.38 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-tert-butyl-1,3-oxazole is sourced from PubChem (CID 102682683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).