7-(2-phenylpropylsulfonyl)-7-azabicyclo[2.2.1]heptane-1-carboxylic acid

C16H21NO4S — CID 167906389

IUPAC7-(2-phenylpropylsulfonyl)-7-azabicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC(CS(=O)(=O)N1C2CCC1(C(=O)O)CC2)c1ccccc1
InChIInChI=1S/C16H21NO4S/c1-12(13-5-3-2-4-6-13)11-22(20,21)17-14-7-9-16(17,10-8-14)15(18)19/h2-6,12,14H,7-11H2,1H3,(H,18,19)
InChIKeyUMMRIJMOEPRKNQ-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.20
Rot. Bonds5

About 7-(2-phenylpropylsulfonyl)-7-azabicyclo[2.2.1]heptane-1-carboxylic acid

7-(2-phenylpropylsulfonyl)-7-azabicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 167906389) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 7-(2-phenylpropylsulfonyl)-7-azabicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name7-(2-phenylpropylsulfonyl)-7-azabicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID167906389
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name7-(2-phenylpropylsulfonyl)-7-azabicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC(CS(=O)(=O)N1C2CCC1(C(=O)O)CC2)c1ccccc1
InChIInChI=1S/C16H21NO4S/c1-12(13-5-3-2-4-6-13)11-22(20,21)17-14-7-9-16(17,10-8-14)15(18)19/h2-6,12,14H,7-11H2,1H3,(H,18,19)
InChIKeyUMMRIJMOEPRKNQ-UHFFFAOYSA-N
XLogP2.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-phenylpropylsulfonyl)-7-azabicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of 7-(2-phenylpropylsulfonyl)-7-azabicyclo[2.2.1]heptane-1-carboxylic acid (CID 167906389) is 7-(2-phenylpropylsulfonyl)-7-azabicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for 7-(2-phenylpropylsulfonyl)-7-azabicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for 7-(2-phenylpropylsulfonyl)-7-azabicyclo[2.2.1]heptane-1-carboxylic acid is CC(CS(=O)(=O)N1C2CCC1(C(=O)O)CC2)c1ccccc1.
What is the InChIKey of 7-(2-phenylpropylsulfonyl)-7-azabicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is UMMRIJMOEPRKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-12(13-5-3-2-4-6-13)11-22(20,21)17-14-7-9-16(17,10-8-14)15(18)19/h2-6,12,14H,7-11H2,1H3,(H,18,19).
What are the key properties of 7-(2-phenylpropylsulfonyl)-7-azabicyclo[2.2.1]heptane-1-carboxylic acid?
7-(2-phenylpropylsulfonyl)-7-azabicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 323.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-phenylpropylsulfonyl)-7-azabicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 167906389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).