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

C15H26N2O4S — CID 133140205

IUPAC[(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
SMILESCCCCS(=O)(=O)N1C[C@@H]2C[C@@H](C(=O)N3CCCC3)[C@H](C1)O2
InChIInChI=1S/C15H26N2O4S/c1-2-3-8-22(19,20)17-10-12-9-13(14(11-17)21-12)15(18)16-6-4-5-7-16/h12-14H,2-11H2,1H3/t12-,13+,14-/m0/s1
InChIKeyYAKUDTWCYNRJFA-MJBXVCDLSA-N
MW330.45 g/mol
LogP0.83
Rot. Bonds5

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

[(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 133140205) has the molecular formula C15H26N2O4S and a molecular weight of 330.45 g/mol. Its IUPAC name is [(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID133140205
Molecular FormulaC15H26N2O4S
Molecular Weight330.45 g/mol
Exact Mass330.16
IUPAC Name[(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
SMILESCCCCS(=O)(=O)N1C[C@@H]2C[C@@H](C(=O)N3CCCC3)[C@H](C1)O2
InChIInChI=1S/C15H26N2O4S/c1-2-3-8-22(19,20)17-10-12-9-13(14(11-17)21-12)15(18)16-6-4-5-7-16/h12-14H,2-11H2,1H3/t12-,13+,14-/m0/s1
InChIKeyYAKUDTWCYNRJFA-MJBXVCDLSA-N
XLogP0.83
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133141488
[(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155836739
(4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone
CID 155569609
(1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155545809
(1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133139526
[(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 155565797
[(1S,5R,6R)-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 133144190
(1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133140181
[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
[(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 98779918
(3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952490

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone (CID 133140205) is [(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone is CCCCS(=O)(=O)N1C[C@@H]2C[C@@H](C(=O)N3CCCC3)[C@H](C1)O2.
What is the InChIKey of [(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is YAKUDTWCYNRJFA-MJBXVCDLSA-N. The full InChI is InChI=1S/C15H26N2O4S/c1-2-3-8-22(19,20)17-10-12-9-13(14(11-17)21-12)15(18)16-6-4-5-7-16/h12-14H,2-11H2,1H3/t12-,13+,14-/m0/s1.
What are the key properties of [(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
[(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 330.45 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 133140205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).