[1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C13H23FN2O4S — CID 168674840

IUPAC[1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCOCCN1CCC(CN2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C13H23FN2O4S/c1-20-5-4-15-3-2-11(7-15)8-16-9-12(6-13(16)17)10-21(14,18)19/h11-12H,2-10H2,1H3
InChIKeyMTFCCKHXLCKNBE-UHFFFAOYSA-N
MW322.40 g/mol
LogP0.10
Rot. Bonds7

About [1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674840) has the molecular formula C13H23FN2O4S and a molecular weight of 322.40 g/mol. Its IUPAC name is [1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674840
Molecular FormulaC13H23FN2O4S
Molecular Weight322.40 g/mol
Exact Mass322.14
IUPAC Name[1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCOCCN1CCC(CN2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C13H23FN2O4S/c1-20-5-4-15-3-2-11(7-15)8-16-9-12(6-13(16)17)10-21(14,18)19/h11-12H,2-10H2,1H3
InChIKeyMTFCCKHXLCKNBE-UHFFFAOYSA-N
XLogP0.10
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aR)-3a,6a-difluoro-5-(2-methoxyethyl)-2-(2-methylpropylsulfonyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124246875
Tert-butyl 3-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 168674680
tert-butyl (3R)-3-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 168674682
[1-[[1-(2-Methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674707
[1-(3-Morpholin-4-ylbutyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674716
[1-(1-Methoxybutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674795
[5-oxo-1-[(3R)-oxolan-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675022
[1-(1-Methoxy-2-methylpropan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675145
[1-(2,2-Dimethoxypropyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675202
[5-Oxo-1-(3-propoxypropyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675285
[1-(3-Ethoxypropyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675368
[1-(2-Ethoxyethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675369

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674840) is [1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is COCCN1CCC(CN2CC(CS(=O)(=O)F)CC2=O)C1.
What is the InChIKey of [1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is MTFCCKHXLCKNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN2O4S/c1-20-5-4-15-3-2-11(7-15)8-16-9-12(6-13(16)17)10-21(14,18)19/h11-12H,2-10H2,1H3.
What are the key properties of [1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 322.40 g/mol, XLogP of 0.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).