2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide

C12H22N2O2S — CID 64596894

IUPAC2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide
SMILESCOCC1CCN(C(=O)C(C(N)=S)C(C)C)C1
InChIInChI=1S/C12H22N2O2S/c1-8(2)10(11(13)17)12(15)14-5-4-9(6-14)7-16-3/h8-10H,4-7H2,1-3H3,(H2,13,17)
InChIKeyBGJRNRDNGVQMKK-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.04
Rot. Bonds5

About 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide

2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide (PubChem CID 64596894) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide.

Molecular Properties

Compound Name2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide
PubChem CID64596894
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide
SMILESCOCC1CCN(C(=O)C(C(N)=S)C(C)C)C1
InChIInChI=1S/C12H22N2O2S/c1-8(2)10(11(13)17)12(15)14-5-4-9(6-14)7-16-3/h8-10H,4-7H2,1-3H3,(H2,13,17)
InChIKeyBGJRNRDNGVQMKK-UHFFFAOYSA-N
XLogP1.04
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide
CID 77048400
(2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 64596670
1-(2-carbamothioyl-3-methylbutanoyl)-N-methylpiperidine-3-carboxamide
CID 103195834
(2R)-2-amino-1-[4-(methoxymethyl)piperidin-1-yl]pentan-1-one
CID 103796402
2-amino-1-[3-(methoxymethyl)piperidin-1-yl]pentan-1-one
CID 103796555
methyl 2-[4-(2-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate
CID 115534739
3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 131747487
3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropanethioamide
CID 114797653
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide
CID 79935015
(2S)-2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 103810680
5-amino-1-[4-(methoxymethyl)piperidin-1-yl]-2-methylpentan-1-one
CID 104685126
4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide
CID 64597300

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide?
The IUPAC name of 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide (CID 64596894) is 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide.
What is the SMILES notation for 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide?
The canonical SMILES for 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide is COCC1CCN(C(=O)C(C(N)=S)C(C)C)C1.
What is the InChIKey of 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide?
The InChIKey is BGJRNRDNGVQMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-8(2)10(11(13)17)12(15)14-5-4-9(6-14)7-16-3/h8-10H,4-7H2,1-3H3,(H2,13,17).
What are the key properties of 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide?
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide has a molecular weight of 258.39 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide is sourced from PubChem (CID 64596894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).