(1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane

C16H23NO4S — CID 98057443

IUPAC(1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane
SMILESCCS(=O)(=O)N1[C@@H]2CC[C@H](C2)[C@@H]1COc1ccc(OC)cc1
InChIInChI=1S/C16H23NO4S/c1-3-22(18,19)17-13-5-4-12(10-13)16(17)11-21-15-8-6-14(20-2)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3/t12-,13-,16+/m1/s1
InChIKeyXQAXNZQBSZOYTI-IOASZLSFSA-N
MW325.43 g/mol
LogP2.28
Rot. Bonds6

About (1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane

(1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 98057443) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane
PubChem CID98057443
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane
SMILESCCS(=O)(=O)N1[C@@H]2CC[C@H](C2)[C@@H]1COc1ccc(OC)cc1
InChIInChI=1S/C16H23NO4S/c1-3-22(18,19)17-13-5-4-12(10-13)16(17)11-21-15-8-6-14(20-2)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3/t12-,13-,16+/m1/s1
InChIKeyXQAXNZQBSZOYTI-IOASZLSFSA-N
XLogP2.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(1S,3S,4S)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane
CID 124895876
(1R,3S,4R)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane
CID 98057319
(3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane
CID 110211607
cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 110211728
(1R,3S,4R)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane
CID 98057170
(1S,3R,4S)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane
CID 124893397
3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one
CID 110211701
(4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 98057409
[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone
CID 110211700
[(3R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone
CID 110211715
(2,4-dimethyl-1,3-thiazol-5-yl)-[(1S,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 92597656
[(1S,3R,4S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone
CID 98057399

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane (CID 98057443) is (1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane is CCS(=O)(=O)N1[C@@H]2CC[C@H](C2)[C@@H]1COc1ccc(OC)cc1.
What is the InChIKey of (1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is XQAXNZQBSZOYTI-IOASZLSFSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-3-22(18,19)17-13-5-4-12(10-13)16(17)11-21-15-8-6-14(20-2)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3/t12-,13-,16+/m1/s1.
What are the key properties of (1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane?
(1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 325.43 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 98057443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).