methyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate

C12H19NO4S — CID 22592566

IUPACmethyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate
SMILESCOC(=O)CCCSCCN1C(=O)CCC1C=O
InChIInChI=1S/C12H19NO4S/c1-17-12(16)3-2-7-18-8-6-13-10(9-14)4-5-11(13)15/h9-10H,2-8H2,1H3
InChIKeyIHIMHALZABCCAI-UHFFFAOYSA-N
MW273.35 g/mol
LogP0.86
Rot. Bonds8

About methyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate

methyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate (PubChem CID 22592566) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is methyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate
PubChem CID22592566
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Namemethyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate
SMILESCOC(=O)CCCSCCN1C(=O)CCC1C=O
InChIInChI=1S/C12H19NO4S/c1-17-12(16)3-2-7-18-8-6-13-10(9-14)4-5-11(13)15/h9-10H,2-8H2,1H3
InChIKeyIHIMHALZABCCAI-UHFFFAOYSA-N
XLogP0.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 86296959
methyl 4-[2-[(2R)-2-[(E,3S)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
CID 69246464
methyl 4-[2-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 118896858
methyl 4-[2-[(6R)-2-oxo-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoate
CID 66791198
4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
CID 162191249
tert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate
CID 13025450
methyl 2-[4-[[(2R)-2-formyl-5-oxopyrrolidin-1-yl]methyl]phenyl]acetate
CID 90451396
butyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 56834118
2-[4-[2-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate
CID 67411919
methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 118692114
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 56834112

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate?
The IUPAC name of methyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate (CID 22592566) is methyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate.
What is the SMILES notation for methyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate?
The canonical SMILES for methyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate is COC(=O)CCCSCCN1C(=O)CCC1C=O.
What is the InChIKey of methyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate?
The InChIKey is IHIMHALZABCCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-17-12(16)3-2-7-18-8-6-13-10(9-14)4-5-11(13)15/h9-10H,2-8H2,1H3.
What are the key properties of methyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate?
methyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate has a molecular weight of 273.35 g/mol, XLogP of 0.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate is sourced from PubChem (CID 22592566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).