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

C11H20N2O4S — CID 155545809

IUPAC(1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCCS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)N(C)C)[C@H](C1)O2
InChIInChI=1S/C11H20N2O4S/c1-4-18(15,16)13-6-8-5-9(10(7-13)17-8)11(14)12(2)3/h8-10H,4-7H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyRPNVTPUSVJLFCR-GUBZILKMSA-N
MW276.36 g/mol
LogP-0.49
Rot. Bonds3

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

(1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155545809) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is (1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155545809
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name(1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCCS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)N(C)C)[C@H](C1)O2
InChIInChI=1S/C11H20N2O4S/c1-4-18(15,16)13-6-8-5-9(10(7-13)17-8)11(14)12(2)3/h8-10H,4-7H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyRPNVTPUSVJLFCR-GUBZILKMSA-N
XLogP-0.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155545809) is (1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CCS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)N(C)C)[C@H](C1)O2.
What is the InChIKey of (1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is RPNVTPUSVJLFCR-GUBZILKMSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-4-18(15,16)13-6-8-5-9(10(7-13)17-8)11(14)12(2)3/h8-10H,4-7H2,1-3H3/t8-,9-,10-/m0/s1.
What are the key properties of (1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 276.36 g/mol, XLogP of -0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155545809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).