4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole

C19H28N2O3 — CID 175738052

IUPAC4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole
SMILESC1CC(c2noc(C3CC3)c2COC2C[C@H]3CC[C@@H](C2)N3)CCO1
InChIInChI=1S/C19H28N2O3/c1-2-13(1)19-17(18(21-24-19)12-5-7-22-8-6-12)11-23-16-9-14-3-4-15(10-16)20-14/h12-16,20H,1-11H2/t14-,15+,16?
InChIKeyAETTUCSSDWJUSD-XYPWUTKMSA-N
MW332.44 g/mol
LogP3.25
Rot. Bonds5

About 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole

4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole (PubChem CID 175738052) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole.

Molecular Properties

Compound Name4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole
PubChem CID175738052
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole
SMILESC1CC(c2noc(C3CC3)c2COC2C[C@H]3CC[C@@H](C2)N3)CCO1
InChIInChI=1S/C19H28N2O3/c1-2-13(1)19-17(18(21-24-19)12-5-7-22-8-6-12)11-23-16-9-14-3-4-15(10-16)20-14/h12-16,20H,1-11H2/t14-,15+,16?
InChIKeyAETTUCSSDWJUSD-XYPWUTKMSA-N
XLogP3.25
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole
CID 134284389
4-(8-azabicyclo[3.2.1]octan-3-yloxymethyl)-5-cyclopropyl-3-(2,3-difluorophenyl)-1,2-oxazole
CID 67983724
4-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(2-methyl-3-pyridinyl)-1,2-oxazole
CID 118421652
2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid
CID 164523096
methyl 4-cyano-2-[(1S,5R)-3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
CID 175738050
methyl 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate
CID 164523115
5-cyclopropyl-3-(2,3-difluorophenyl)-4-[[(6R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole
CID 130283153
4-(chloromethyl)-3-cyclohexyl-5-cyclopropyl-1,2-oxazole
CID 139345619
2-[(1S,5S)-3-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 59054481
3-[(2,6-dimethylphenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
CID 68675770
2-[(5S)-3-[(3-cyclohexyl-5-cyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 118421682
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole
CID 155297915

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole?
The IUPAC name of 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole (CID 175738052) is 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole.
What is the SMILES notation for 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole?
The canonical SMILES for 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole is C1CC(c2noc(C3CC3)c2COC2C[C@H]3CC[C@@H](C2)N3)CCO1.
What is the InChIKey of 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole?
The InChIKey is AETTUCSSDWJUSD-XYPWUTKMSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-2-13(1)19-17(18(21-24-19)12-5-7-22-8-6-12)11-23-16-9-14-3-4-15(10-16)20-14/h12-16,20H,1-11H2/t14-,15+,16?.
What are the key properties of 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole?
4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole has a molecular weight of 332.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole is sourced from PubChem (CID 175738052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).