(3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane

C15H21NO4S — CID 110211607

IUPAC(3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane
SMILESCOc1cccc(OC[C@@H]2C3CCC(C3)N2S(C)(=O)=O)c1
InChIInChI=1S/C15H21NO4S/c1-19-13-4-3-5-14(9-13)20-10-15-11-6-7-12(8-11)16(15)21(2,17)18/h3-5,9,11-12,15H,6-8,10H2,1-2H3/t11?,12?,15-/m1/s1
InChIKeySBAAUBGVNGZMFD-KOHJWAIASA-N
MW311.40 g/mol
LogP1.89
Rot. Bonds5

About (3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane

(3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane (PubChem CID 110211607) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane
PubChem CID110211607
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane
SMILESCOc1cccc(OC[C@@H]2C3CCC(C3)N2S(C)(=O)=O)c1
InChIInChI=1S/C15H21NO4S/c1-19-13-4-3-5-14(9-13)20-10-15-11-6-7-12(8-11)16(15)21(2,17)18/h3-5,9,11-12,15H,6-8,10H2,1-2H3/t11?,12?,15-/m1/s1
InChIKeySBAAUBGVNGZMFD-KOHJWAIASA-N
XLogP1.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane
CID 98057443
2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
CID 98057140
2-methoxy-1-[(3S)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
CID 110211601
(3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane
CID 46956369
(1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane
CID 124650177
1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 98057142
1-[(3S)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110211602
[(3R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone
CID 110211715
[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone
CID 110211700
cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 110211728

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane (CID 110211607) is (3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane is COc1cccc(OC[C@@H]2C3CCC(C3)N2S(C)(=O)=O)c1.
What is the InChIKey of (3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane?
The InChIKey is SBAAUBGVNGZMFD-KOHJWAIASA-N. The full InChI is InChI=1S/C15H21NO4S/c1-19-13-4-3-5-14(9-13)20-10-15-11-6-7-12(8-11)16(15)21(2,17)18/h3-5,9,11-12,15H,6-8,10H2,1-2H3/t11?,12?,15-/m1/s1.
What are the key properties of (3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane?
(3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane has a molecular weight of 311.40 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 110211607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).