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

C16H22FNO5S — CID 90620380

IUPACmethyl 1-butylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCCCCS(=O)(=O)N1CC(Oc2ccccc2F)CC1C(=O)OC
InChIInChI=1S/C16H22FNO5S/c1-3-4-9-24(20,21)18-11-12(10-14(18)16(19)22-2)23-15-8-6-5-7-13(15)17/h5-8,12,14H,3-4,9-11H2,1-2H3
InChIKeyMTCLXXVOOCFNLH-UHFFFAOYSA-N
MW359.42 g/mol
LogP1.95
Rot. Bonds7

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

methyl 1-butylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 90620380) has the molecular formula C16H22FNO5S and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl 1-butylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-butylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
PubChem CID90620380
Molecular FormulaC16H22FNO5S
Molecular Weight359.42 g/mol
Exact Mass359.12
IUPAC Namemethyl 1-butylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCCCCS(=O)(=O)N1CC(Oc2ccccc2F)CC1C(=O)OC
InChIInChI=1S/C16H22FNO5S/c1-3-4-9-24(20,21)18-11-12(10-14(18)16(19)22-2)23-15-8-6-5-7-13(15)17/h5-8,12,14H,3-4,9-11H2,1-2H3
InChIKeyMTCLXXVOOCFNLH-UHFFFAOYSA-N
XLogP1.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-butylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-butylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (CID 90620380) is methyl 1-butylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-butylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-butylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is CCCCS(=O)(=O)N1CC(Oc2ccccc2F)CC1C(=O)OC.
What is the InChIKey of methyl 1-butylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is MTCLXXVOOCFNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO5S/c1-3-4-9-24(20,21)18-11-12(10-14(18)16(19)22-2)23-15-8-6-5-7-13(15)17/h5-8,12,14H,3-4,9-11H2,1-2H3.
What are the key properties of methyl 1-butylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
methyl 1-butylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 90620380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).