(1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C15H28N2O4S — CID 133141488

IUPAC(1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCCCCS(=O)(=O)N1C[C@@H]2C[C@@H](C(=O)NCC(C)C)[C@H](C1)O2
InChIInChI=1S/C15H28N2O4S/c1-4-5-6-22(19,20)17-9-12-7-13(14(10-17)21-12)15(18)16-8-11(2)3/h11-14H,4-10H2,1-3H3,(H,16,18)/t12-,13+,14-/m0/s1
InChIKeyPGFOUFJEGBSXNS-MJBXVCDLSA-N
MW332.47 g/mol
LogP0.98
Rot. Bonds7

About (1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 133141488) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is (1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID133141488
Molecular FormulaC15H28N2O4S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC Name(1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCCCCS(=O)(=O)N1C[C@@H]2C[C@@H](C(=O)NCC(C)C)[C@H](C1)O2
InChIInChI=1S/C15H28N2O4S/c1-4-5-6-22(19,20)17-9-12-7-13(14(10-17)21-12)15(18)16-8-11(2)3/h11-14H,4-10H2,1-3H3,(H,16,18)/t12-,13+,14-/m0/s1
InChIKeyPGFOUFJEGBSXNS-MJBXVCDLSA-N
XLogP0.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133140181
[(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 133140205
(1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133139526
(1S,5R,6R)-6-N-(2-methylpropyl)-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 133139534
(1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155545809
(1R,5S,6S)-3-(3-methylbutyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127021929
(1R,5S,6S)-N,3-bis(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155846808
(1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155545034
(1R,5S,6S)-3-(cyclopropylmethyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155827861
(1R,5S,6S)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155846807
(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-(2-methylpropylsulfonyl)-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155510427

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 133141488) is (1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CCCCS(=O)(=O)N1C[C@@H]2C[C@@H](C(=O)NCC(C)C)[C@H](C1)O2.
What is the InChIKey of (1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is PGFOUFJEGBSXNS-MJBXVCDLSA-N. The full InChI is InChI=1S/C15H28N2O4S/c1-4-5-6-22(19,20)17-9-12-7-13(14(10-17)21-12)15(18)16-8-11(2)3/h11-14H,4-10H2,1-3H3,(H,16,18)/t12-,13+,14-/m0/s1.
What are the key properties of (1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 133141488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).