S-methyl 4-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpent-2-ynethioate

C13H21NO2S — CID 155594423

IUPACS-methyl 4-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpent-2-ynethioate
SMILESCOCC1CCCN1C(C)(C)C#CC(=O)SC
InChIInChI=1S/C13H21NO2S/c1-13(2,8-7-12(15)17-4)14-9-5-6-11(14)10-16-3/h11H,5-6,9-10H2,1-4H3
InChIKeyKYLPHPPWIBZCCZ-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.77
Rot. Bonds3

About S-methyl 4-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpent-2-ynethioate

S-methyl 4-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpent-2-ynethioate (PubChem CID 155594423) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is S-methyl 4-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpent-2-ynethioate.

Molecular Properties

Compound NameS-methyl 4-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpent-2-ynethioate
PubChem CID155594423
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameS-methyl 4-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpent-2-ynethioate
SMILESCOCC1CCCN1C(C)(C)C#CC(=O)SC
InChIInChI=1S/C13H21NO2S/c1-13(2,8-7-12(15)17-4)14-9-5-6-11(14)10-16-3/h11H,5-6,9-10H2,1-4H3
InChIKeyKYLPHPPWIBZCCZ-UHFFFAOYSA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
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CID 134386635
ethane;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 143652915
cyclohexyl-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110869949
1-tert-butyl-2-(methoxymethyl)azetidine
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(2S)-2-(methoxymethyl)-1-(5-methylundecan-5-yl)pyrrolidine
CID 146553988
[(2S)-1-tert-butylpyrrolidin-2-yl]methyl propanoate
CID 59028635
1-[2-(methoxymethyl)azetidin-1-yl]ethanone
CID 176625607
ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane
CID 178050094
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71355613
3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 83624626
[2-(methoxymethyl)pyrrolidin-1-yl]-pyrrolidin-2-ylmethanone
CID 121201480

Frequently Asked Questions

What is the IUPAC name of S-methyl 4-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpent-2-ynethioate?
The IUPAC name of S-methyl 4-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpent-2-ynethioate (CID 155594423) is S-methyl 4-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpent-2-ynethioate.
What is the SMILES notation for S-methyl 4-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpent-2-ynethioate?
The canonical SMILES for S-methyl 4-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpent-2-ynethioate is COCC1CCCN1C(C)(C)C#CC(=O)SC.
What is the InChIKey of S-methyl 4-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpent-2-ynethioate?
The InChIKey is KYLPHPPWIBZCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-13(2,8-7-12(15)17-4)14-9-5-6-11(14)10-16-3/h11H,5-6,9-10H2,1-4H3.
What are the key properties of S-methyl 4-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpent-2-ynethioate?
S-methyl 4-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpent-2-ynethioate has a molecular weight of 255.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 4-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpent-2-ynethioate is sourced from PubChem (CID 155594423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).