benzyl formate;1-methyl-2-methylsulfonylpyrrolidine

C14H21NO4S — CID 174511816

IUPACbenzyl formate;1-methyl-2-methylsulfonylpyrrolidine
SMILESCN1CCCC1S(C)(=O)=O.O=COCc1ccccc1
InChIInChI=1S/C8H8O2.C6H13NO2S/c9-7-10-6-8-4-2-1-3-5-8;1-7-5-3-4-6(7)10(2,8)9/h1-5,7H,6H2;6H,3-5H2,1-2H3
InChIKeyXHAWUXQSDAOTHY-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.44
Rot. Bonds4

About benzyl formate;1-methyl-2-methylsulfonylpyrrolidine

benzyl formate;1-methyl-2-methylsulfonylpyrrolidine (PubChem CID 174511816) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is benzyl formate;1-methyl-2-methylsulfonylpyrrolidine.

Molecular Properties

Compound Namebenzyl formate;1-methyl-2-methylsulfonylpyrrolidine
PubChem CID174511816
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Namebenzyl formate;1-methyl-2-methylsulfonylpyrrolidine
SMILESCN1CCCC1S(C)(=O)=O.O=COCc1ccccc1
InChIInChI=1S/C8H8O2.C6H13NO2S/c9-7-10-6-8-4-2-1-3-5-8;1-7-5-3-4-6(7)10(2,8)9/h1-5,7H,6H2;6H,3-5H2,1-2H3
InChIKeyXHAWUXQSDAOTHY-UHFFFAOYSA-N
XLogP1.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl formate;ethane;4-fluoro-1-methylpiperidine
CID 143937887
benzyl formate;1-methylpyrrolidine;2-oxopropanal
CID 142105796
benzyl formate;2-methylazetidine
CID 159394402
1,2-dimethylpyrrolidine;phenylmethanesulfonic acid
CID 174758648
benzyl formate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 174582130
benzyl formate;pyrrolidin-1-yl-[(2R)-pyrrolidin-2-yl]methanone
CID 174487902
(2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine
CID 174401893
benzyl formate;(6S)-6-methylpiperazin-2-one
CID 174951053
benzyl formate;piperidin-3-ylhydrazine
CID 174774253
benzyl formate;piperidin-3-yl(pyrrolidin-1-yl)methanone
CID 142544964
benzyl formate;N-ethyl-N-[2-[5-hydroxy-6-methyl-2-(1-methylpyrrolidin-2-yl)-4-oxopyrimidin-1-yl]ethyl]formamide
CID 156868118
benzyl N-[(2S)-1-methylpyrrolidine-2-carbonyl]carbamate
CID 90115821

Frequently Asked Questions

What is the IUPAC name of benzyl formate;1-methyl-2-methylsulfonylpyrrolidine?
The IUPAC name of benzyl formate;1-methyl-2-methylsulfonylpyrrolidine (CID 174511816) is benzyl formate;1-methyl-2-methylsulfonylpyrrolidine.
What is the SMILES notation for benzyl formate;1-methyl-2-methylsulfonylpyrrolidine?
The canonical SMILES for benzyl formate;1-methyl-2-methylsulfonylpyrrolidine is CN1CCCC1S(C)(=O)=O.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;1-methyl-2-methylsulfonylpyrrolidine?
The InChIKey is XHAWUXQSDAOTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C6H13NO2S/c9-7-10-6-8-4-2-1-3-5-8;1-7-5-3-4-6(7)10(2,8)9/h1-5,7H,6H2;6H,3-5H2,1-2H3.
What are the key properties of benzyl formate;1-methyl-2-methylsulfonylpyrrolidine?
benzyl formate;1-methyl-2-methylsulfonylpyrrolidine has a molecular weight of 299.39 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;1-methyl-2-methylsulfonylpyrrolidine is sourced from PubChem (CID 174511816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).