(1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C14H24N2O4S — CID 133139526

IUPAC(1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCCCS(=O)(=O)N1C[C@@H]2C[C@@H](C(=O)NC3CCC3)[C@H](C1)O2
InChIInChI=1S/C14H24N2O4S/c1-2-6-21(18,19)16-8-11-7-12(13(9-16)20-11)14(17)15-10-4-3-5-10/h10-13H,2-9H2,1H3,(H,15,17)/t11-,12+,13-/m0/s1
InChIKeyGOEIFKCXKWUMFP-XQQFMLRXSA-N
MW316.42 g/mol
LogP0.48
Rot. Bonds5

About (1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 133139526) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is (1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID133139526
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name(1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCCCS(=O)(=O)N1C[C@@H]2C[C@@H](C(=O)NC3CCC3)[C@H](C1)O2
InChIInChI=1S/C14H24N2O4S/c1-2-6-21(18,19)16-8-11-7-12(13(9-16)20-11)14(17)15-10-4-3-5-10/h10-13H,2-9H2,1H3,(H,15,17)/t11-,12+,13-/m0/s1
InChIKeyGOEIFKCXKWUMFP-XQQFMLRXSA-N
XLogP0.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R,6R)-3-benzylsulfonyl-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133145193
(1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133140181
(1R,5S,6S)-N-cyclobutyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 124522399
(1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133141488
(1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155545809
[(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 133140205
(1R,5S,6S)-N-cyclobutyl-3-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127021779
(1S,5R,6R)-N-cyclobutyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133143202
N-cyclobutyl-3-(1-methylcyclohex-3-ene-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155870524
1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86992837
N-(1-propylsulfonylpiperidin-3-yl)acetamide
CID 61384209
[(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

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 133139526) is (1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CCCS(=O)(=O)N1C[C@@H]2C[C@@H](C(=O)NC3CCC3)[C@H](C1)O2.
What is the InChIKey of (1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is GOEIFKCXKWUMFP-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-2-6-21(18,19)16-8-11-7-12(13(9-16)20-11)14(17)15-10-4-3-5-10/h10-13H,2-9H2,1H3,(H,15,17)/t11-,12+,13-/m0/s1.
What are the key properties of (1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 316.42 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 133139526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).