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

C18H24N2O4S — CID 133145193

IUPAC(1S,5R,6R)-3-benzylsulfonyl-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(NC1CCC1)[C@@H]1C[C@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C18H24N2O4S/c21-18(19-14-7-4-8-14)16-9-15-10-20(11-17(16)24-15)25(22,23)12-13-5-2-1-3-6-13/h1-3,5-6,14-17H,4,7-12H2,(H,19,21)/t15-,16+,17-/m0/s1
InChIKeyNADCRMPCBKMQOB-BBWFWOEESA-N
MW364.47 g/mol
LogP1.27
Rot. Bonds5

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

(1S,5R,6R)-3-benzylsulfonyl-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 133145193) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is (1S,5R,6R)-3-benzylsulfonyl-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6R)-3-benzylsulfonyl-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID133145193
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name(1S,5R,6R)-3-benzylsulfonyl-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(NC1CCC1)[C@@H]1C[C@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C18H24N2O4S/c21-18(19-14-7-4-8-14)16-9-15-10-20(11-17(16)24-15)25(22,23)12-13-5-2-1-3-6-13/h1-3,5-6,14-17H,4,7-12H2,(H,19,21)/t15-,16+,17-/m0/s1
InChIKeyNADCRMPCBKMQOB-BBWFWOEESA-N
XLogP1.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R,6R)-N-cyclobutyl-3-propylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133139526
(1R,5S,6S)-N-cyclobutyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 124522399
(1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133140181
(1S,5R,6R)-N-cyclobutyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133143202
(1S,5R,6S)-3-benzyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155553389
(1S,5S,6S)-3-benzyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780108
N-(1-benzylsulfonylpiperidin-4-yl)morpholine-3-carboxamide;hydrochloride
CID 119795822
(1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98779847
N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131641103
1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea
CID 110823299
(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
1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
CID 55721872

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-benzylsulfonyl-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6R)-3-benzylsulfonyl-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 133145193) is (1S,5R,6R)-3-benzylsulfonyl-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6R)-3-benzylsulfonyl-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6R)-3-benzylsulfonyl-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is O=C(NC1CCC1)[C@@H]1C[C@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6R)-3-benzylsulfonyl-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is NADCRMPCBKMQOB-BBWFWOEESA-N. The full InChI is InChI=1S/C18H24N2O4S/c21-18(19-14-7-4-8-14)16-9-15-10-20(11-17(16)24-15)25(22,23)12-13-5-2-1-3-6-13/h1-3,5-6,14-17H,4,7-12H2,(H,19,21)/t15-,16+,17-/m0/s1.
What are the key properties of (1S,5R,6R)-3-benzylsulfonyl-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6R)-3-benzylsulfonyl-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 364.47 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-benzylsulfonyl-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 133145193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).