(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) (2S)-3-methylsulfonyl-2-phenylpropanoate

C17H23NO4S — CID 57362215

IUPAC(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) (2S)-3-methylsulfonyl-2-phenylpropanoate
SMILESCN1C2CCC1C(OC(=O)[C@@H](CS(C)(=O)=O)c1ccccc1)C2
InChIInChI=1S/C17H23NO4S/c1-18-13-8-9-15(18)16(10-13)22-17(19)14(11-23(2,20)21)12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3/t13?,14-,15?,16?/m0/s1
InChIKeyPMDYMFNHVLPGQE-KXVRIMHRSA-N
MW337.44 g/mol
LogP1.59
Rot. Bonds5

About (7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) (2S)-3-methylsulfonyl-2-phenylpropanoate

(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) (2S)-3-methylsulfonyl-2-phenylpropanoate (PubChem CID 57362215) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is (7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) (2S)-3-methylsulfonyl-2-phenylpropanoate.

Molecular Properties

Compound Name(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) (2S)-3-methylsulfonyl-2-phenylpropanoate
PubChem CID57362215
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) (2S)-3-methylsulfonyl-2-phenylpropanoate
SMILESCN1C2CCC1C(OC(=O)[C@@H](CS(C)(=O)=O)c1ccccc1)C2
InChIInChI=1S/C17H23NO4S/c1-18-13-8-9-15(18)16(10-13)22-17(19)14(11-23(2,20)21)12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3/t13?,14-,15?,16?/m0/s1
InChIKeyPMDYMFNHVLPGQE-KXVRIMHRSA-N
XLogP1.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 124808796
bis([(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid
CID 131632429
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
bis([(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid;dihydrate
CID 71463801
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrochloride
CID 70532334
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrate
CID 23624044
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6931560
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 70234124
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6334600
[(1R,3R,6R)-9-methyl-9-azabicyclo[4.2.1]nonan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98052117
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4-difluoro-2-phenylbutanoate
CID 155040572
[(1R,2R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66712620

Frequently Asked Questions

What is the IUPAC name of (7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) (2S)-3-methylsulfonyl-2-phenylpropanoate?
The IUPAC name of (7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) (2S)-3-methylsulfonyl-2-phenylpropanoate (CID 57362215) is (7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) (2S)-3-methylsulfonyl-2-phenylpropanoate.
What is the SMILES notation for (7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) (2S)-3-methylsulfonyl-2-phenylpropanoate?
The canonical SMILES for (7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) (2S)-3-methylsulfonyl-2-phenylpropanoate is CN1C2CCC1C(OC(=O)[C@@H](CS(C)(=O)=O)c1ccccc1)C2.
What is the InChIKey of (7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) (2S)-3-methylsulfonyl-2-phenylpropanoate?
The InChIKey is PMDYMFNHVLPGQE-KXVRIMHRSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-18-13-8-9-15(18)16(10-13)22-17(19)14(11-23(2,20)21)12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3/t13?,14-,15?,16?/m0/s1.
What are the key properties of (7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) (2S)-3-methylsulfonyl-2-phenylpropanoate?
(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) (2S)-3-methylsulfonyl-2-phenylpropanoate has a molecular weight of 337.44 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) (2S)-3-methylsulfonyl-2-phenylpropanoate is sourced from PubChem (CID 57362215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).