[3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidin-1-yl] benzoate

C17H23NO4S — CID 163553102

IUPAC[3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidin-1-yl] benzoate
SMILESCCC1CN(OC(=O)c2ccccc2)CC1C(=O)C=S(C)(C)=O
InChIInChI=1S/C17H23NO4S/c1-4-13-10-18(11-15(13)16(19)12-23(2,3)21)22-17(20)14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3
InChIKeyFKSMHNBCLQZAQJ-UHFFFAOYSA-N
MW337.44 g/mol
LogP1.63
Rot. Bonds5

About [3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidin-1-yl] benzoate

[3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidin-1-yl] benzoate (PubChem CID 163553102) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is [3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidin-1-yl] benzoate.

Molecular Properties

Compound Name[3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidin-1-yl] benzoate
PubChem CID163553102
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name[3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidin-1-yl] benzoate
SMILESCCC1CN(OC(=O)c2ccccc2)CC1C(=O)C=S(C)(C)=O
InChIInChI=1S/C17H23NO4S/c1-4-13-10-18(11-15(13)16(19)12-23(2,3)21)22-17(20)14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3
InChIKeyFKSMHNBCLQZAQJ-UHFFFAOYSA-N
XLogP1.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate
CID 169014004
[3-(3-ethoxy-3-oxopropyl)-4-oxopiperidin-1-yl] benzoate
CID 139547418
(3,3,5,5-tetramethylpiperazin-1-yl) benzoate
CID 18629568
(3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid
CID 134296061
ethyl 4-benzoyl-1-methylpyrrolidine-3-carboxylate
CID 3738299
tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate
CID 163839766
ethyl benzoate;sulfuryl dichloride
CID 159512060
1-hydroxypentan-3-yl benzoate
CID 66896563
[4-(2-hydroxyethyl)piperidin-1-yl] benzoate
CID 126581762
tert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 170423570
CID 158970570
CID 158970570
ethyl 1-benzoyloxy-4-methylidenepyrrolidine-2-carboxylate
CID 123677352

Frequently Asked Questions

What is the IUPAC name of [3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidin-1-yl] benzoate?
The IUPAC name of [3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidin-1-yl] benzoate (CID 163553102) is [3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidin-1-yl] benzoate.
What is the SMILES notation for [3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidin-1-yl] benzoate?
The canonical SMILES for [3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidin-1-yl] benzoate is CCC1CN(OC(=O)c2ccccc2)CC1C(=O)C=S(C)(C)=O.
What is the InChIKey of [3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidin-1-yl] benzoate?
The InChIKey is FKSMHNBCLQZAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-4-13-10-18(11-15(13)16(19)12-23(2,3)21)22-17(20)14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3.
What are the key properties of [3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidin-1-yl] benzoate?
[3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidin-1-yl] benzoate has a molecular weight of 337.44 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidin-1-yl] benzoate is sourced from PubChem (CID 163553102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).