methyl (2S,3S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H23NO4S — CID 45481774

IUPACmethyl (2S,3S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(S(C)(=O)=O)cc1)N2C
InChIInChI=1S/C17H23NO4S/c1-18-12-6-9-15(18)16(17(19)22-2)14(10-12)11-4-7-13(8-5-11)23(3,20)21/h4-5,7-8,12,14-16H,6,9-10H2,1-3H3/t12?,14-,15?,16+/m1/s1
InChIKeyHAPMRZPBVFBVGL-UHDQLFAASA-N
MW337.44 g/mol
LogP1.83
Rot. Bonds3

About methyl (2S,3S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2S,3S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 45481774) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is methyl (2S,3S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID45481774
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namemethyl (2S,3S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(S(C)(=O)=O)cc1)N2C
InChIInChI=1S/C17H23NO4S/c1-18-12-6-9-15(18)16(17(19)22-2)14(10-12)11-4-7-13(8-5-11)23(3,20)21/h4-5,7-8,12,14-16H,6,9-10H2,1-3H3/t12?,14-,15?,16+/m1/s1
InChIKeyHAPMRZPBVFBVGL-UHDQLFAASA-N
XLogP1.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
methyl (1R,2R,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11385480
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
methyl (1S,2S,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165339397
methyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 91995540
CID 10232220
CID 10232220
methyl (2S,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69136624
methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896928
methyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10894873
methyl (1R,2S,3S,5S)-3-[4-(4-acetylphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 101047525
methane;methyl (3S,5R)-8-methyl-3-[4-[(Z)-prop-1-enyl]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 160829382

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 45481774) is methyl (2S,3S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(S(C)(=O)=O)cc1)N2C.
What is the InChIKey of methyl (2S,3S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is HAPMRZPBVFBVGL-UHDQLFAASA-N. The full InChI is InChI=1S/C17H23NO4S/c1-18-12-6-9-15(18)16(17(19)22-2)14(10-12)11-4-7-13(8-5-11)23(3,20)21/h4-5,7-8,12,14-16H,6,9-10H2,1-3H3/t12?,14-,15?,16+/m1/s1.
What are the key properties of methyl (2S,3S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 45481774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).