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

C12H22N2O4S — CID 133140181

IUPAC(1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCCS(=O)(=O)N1C[C@@H]2C[C@@H](C(=O)NC(C)C)[C@H](C1)O2
InChIInChI=1S/C12H22N2O4S/c1-4-19(16,17)14-6-9-5-10(11(7-14)18-9)12(15)13-8(2)3/h8-11H,4-7H2,1-3H3,(H,13,15)/t9-,10+,11-/m0/s1
InChIKeyFGJUUAQELSULNQ-AXFHLTTASA-N
MW290.39 g/mol
LogP-0.05
Rot. Bonds4

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

(1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 133140181) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is (1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID133140181
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Name(1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCCS(=O)(=O)N1C[C@@H]2C[C@@H](C(=O)NC(C)C)[C@H](C1)O2
InChIInChI=1S/C12H22N2O4S/c1-4-19(16,17)14-6-9-5-10(11(7-14)18-9)12(15)13-8(2)3/h8-11H,4-7H2,1-3H3,(H,13,15)/t9-,10+,11-/m0/s1
InChIKeyFGJUUAQELSULNQ-AXFHLTTASA-N
XLogP-0.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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,6R)-3-butylsulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133141488
(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
(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,6R)-3-benzylsulfonyl-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133145193
[(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
(1R,5S,6S)-3-[(4-methylphenyl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155851078
(1R,5S,6S)-N-cyclobutyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 124522399
(1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 133142330
N-methyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155832550

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 133140181) is (1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CCS(=O)(=O)N1C[C@@H]2C[C@@H](C(=O)NC(C)C)[C@H](C1)O2.
What is the InChIKey of (1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is FGJUUAQELSULNQ-AXFHLTTASA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-4-19(16,17)14-6-9-5-10(11(7-14)18-9)12(15)13-8(2)3/h8-11H,4-7H2,1-3H3,(H,13,15)/t9-,10+,11-/m0/s1.
What are the key properties of (1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 290.39 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 133140181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).