methyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate

C15H20N2O4S — CID 86602001

IUPACmethyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate
SMILESCOC(=O)CN1CC2CCC(C1)N2S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20N2O4S/c1-21-15(18)11-16-9-12-7-8-13(10-16)17(12)22(19,20)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3
InChIKeyWIPHQHZACRBMQV-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.70
Rot. Bonds4

About methyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate

methyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate (PubChem CID 86602001) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is methyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate
PubChem CID86602001
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Namemethyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate
SMILESCOC(=O)CN1CC2CCC(C1)N2S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20N2O4S/c1-21-15(18)11-16-9-12-7-8-13(10-16)17(12)22(19,20)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3
InChIKeyWIPHQHZACRBMQV-UHFFFAOYSA-N
XLogP0.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate?
The IUPAC name of methyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate (CID 86602001) is methyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate.
What is the SMILES notation for methyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate?
The canonical SMILES for methyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate is COC(=O)CN1CC2CCC(C1)N2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate?
The InChIKey is WIPHQHZACRBMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-21-15(18)11-16-9-12-7-8-13(10-16)17(12)22(19,20)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3.
What are the key properties of methyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate?
methyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate has a molecular weight of 324.40 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate is sourced from PubChem (CID 86602001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).