7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C15H19NO5S — CID 122072249

IUPAC7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cccc(CS(=O)(=O)N2C3CCC2C(C(=O)O)C3)c1
InChIInChI=1S/C15H19NO5S/c1-21-12-4-2-3-10(7-12)9-22(19,20)16-11-5-6-14(16)13(8-11)15(17)18/h2-4,7,11,13-14H,5-6,8-9H2,1H3,(H,17,18)
InChIKeyOZDSEJBVORKRBC-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.46
Rot. Bonds5

About 7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072249) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072249
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cccc(CS(=O)(=O)N2C3CCC2C(C(=O)O)C3)c1
InChIInChI=1S/C15H19NO5S/c1-21-12-4-2-3-10(7-12)9-22(19,20)16-11-5-6-14(16)13(8-11)15(17)18/h2-4,7,11,13-14H,5-6,8-9H2,1H3,(H,17,18)
InChIKeyOZDSEJBVORKRBC-UHFFFAOYSA-N
XLogP1.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072666
7-[(4-bromo-3-fluorophenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072691
1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104208
7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072483
(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072560
5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid
CID 166267316
2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81229600
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
2-[3-[(3-methoxyphenyl)methylsulfonylamino]cyclobutyl]acetic acid
CID 166289210
(3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 129425319
7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072282

Frequently Asked Questions

What is the IUPAC name of 7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072249) is 7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is COc1cccc(CS(=O)(=O)N2C3CCC2C(C(=O)O)C3)c1.
What is the InChIKey of 7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is OZDSEJBVORKRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-21-12-4-2-3-10(7-12)9-22(19,20)16-11-5-6-14(16)13(8-11)15(17)18/h2-4,7,11,13-14H,5-6,8-9H2,1H3,(H,17,18).
What are the key properties of 7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).