methyl 4-(2-fluorophenoxy)-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylate

C16H22FNO5S — CID 90620379

IUPACmethyl 4-(2-fluorophenoxy)-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)CC(C)C
InChIInChI=1S/C16H22FNO5S/c1-11(2)10-24(20,21)18-9-12(8-14(18)16(19)22-3)23-15-7-5-4-6-13(15)17/h4-7,11-12,14H,8-10H2,1-3H3
InChIKeyLGVAPDCYDILSPT-UHFFFAOYSA-N
MW359.42 g/mol
LogP1.81
Rot. Bonds6

About methyl 4-(2-fluorophenoxy)-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylate

methyl 4-(2-fluorophenoxy)-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 90620379) has the molecular formula C16H22FNO5S and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl 4-(2-fluorophenoxy)-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluorophenoxy)-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID90620379
Molecular FormulaC16H22FNO5S
Molecular Weight359.42 g/mol
Exact Mass359.12
IUPAC Namemethyl 4-(2-fluorophenoxy)-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)CC(C)C
InChIInChI=1S/C16H22FNO5S/c1-11(2)10-24(20,21)18-9-12(8-14(18)16(19)22-3)23-15-7-5-4-6-13(15)17/h4-7,11-12,14H,8-10H2,1-3H3
InChIKeyLGVAPDCYDILSPT-UHFFFAOYSA-N
XLogP1.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.81
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-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(2-fluorophenoxy)-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylate (CID 90620379) is methyl 4-(2-fluorophenoxy)-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-fluorophenoxy)-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-fluorophenoxy)-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)CC(C)C.
What is the InChIKey of methyl 4-(2-fluorophenoxy)-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is LGVAPDCYDILSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO5S/c1-11(2)10-24(20,21)18-9-12(8-14(18)16(19)22-3)23-15-7-5-4-6-13(15)17/h4-7,11-12,14H,8-10H2,1-3H3.
What are the key properties of methyl 4-(2-fluorophenoxy)-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylate?
methyl 4-(2-fluorophenoxy)-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 1.81, 6 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-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 90620379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).