[(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone

C16H28N2O2 — CID 155565797

IUPAC[(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)CCN1C[C@@H]2C[C@H](C(=O)N3CCCC3)[C@H](C1)O2
InChIInChI=1S/C16H28N2O2/c1-12(2)5-8-17-10-13-9-14(15(11-17)20-13)16(19)18-6-3-4-7-18/h12-15H,3-11H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyZYWWGLUFQSFOKG-KKUMJFAQSA-N
MW280.41 g/mol
LogP1.74
Rot. Bonds4

About [(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone

[(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 155565797) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID155565797
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name[(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)CCN1C[C@@H]2C[C@H](C(=O)N3CCCC3)[C@H](C1)O2
InChIInChI=1S/C16H28N2O2/c1-12(2)5-8-17-10-13-9-14(15(11-17)20-13)16(19)18-6-3-4-7-18/h12-15H,3-11H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyZYWWGLUFQSFOKG-KKUMJFAQSA-N
XLogP1.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 98779918
(1R,5S,6S)-N-cyclobutyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 124522399
[(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 124811526
[(1S,5R,6R)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 133140185
(4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone
CID 155569609
N-methyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155832550
[(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 133140205
[(1S,5R,6R)-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 133144190
[(1R,5S,6R)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 124814234
[3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 131640428
1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one
CID 131684083
cyclohexyl-[4-(3-methylbutyl)piperazin-1-yl]methanone
CID 113074992

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone (CID 155565797) is [(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone is CC(C)CCN1C[C@@H]2C[C@H](C(=O)N3CCCC3)[C@H](C1)O2.
What is the InChIKey of [(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZYWWGLUFQSFOKG-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-12(2)5-8-17-10-13-9-14(15(11-17)20-13)16(19)18-6-3-4-7-18/h12-15H,3-11H2,1-2H3/t13-,14-,15-/m0/s1.
What are the key properties of [(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
[(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 280.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 155565797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).