methyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate

C22H24FNO5S — CID 90620425

IUPACmethyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H24FNO5S/c1-28-22(25)20-13-17(29-21-9-5-4-8-19(21)23)14-24(20)30(26,27)18-11-10-15-6-2-3-7-16(15)12-18/h4-5,8-12,17,20H,2-3,6-7,13-14H2,1H3
InChIKeyMIBGUNYIFXUFAS-UHFFFAOYSA-N
MW433.50 g/mol
LogP3.09
Rot. Bonds5

About methyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate

methyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 90620425) has the molecular formula C22H24FNO5S and a molecular weight of 433.50 g/mol. Its IUPAC name is methyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID90620425
Molecular FormulaC22H24FNO5S
Molecular Weight433.50 g/mol
Exact Mass433.14
IUPAC Namemethyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H24FNO5S/c1-28-22(25)20-13-17(29-21-9-5-4-8-19(21)23)14-24(20)30(26,27)18-11-10-15-6-2-3-7-16(15)12-18/h4-5,8-12,17,20H,2-3,6-7,13-14H2,1H3
InChIKeyMIBGUNYIFXUFAS-UHFFFAOYSA-N
XLogP3.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate (CID 90620425) is methyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of methyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is MIBGUNYIFXUFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO5S/c1-28-22(25)20-13-17(29-21-9-5-4-8-19(21)23)14-24(20)30(26,27)18-11-10-15-6-2-3-7-16(15)12-18/h4-5,8-12,17,20H,2-3,6-7,13-14H2,1H3.
What are the key properties of methyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate?
methyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluorophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 90620425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).