2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

C12H22N2O4S — CID 62014731

IUPAC2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCC1(NC(=O)CN2CCCC2CO)CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O4S/c1-12(4-6-19(17,18)9-12)13-11(16)7-14-5-2-3-10(14)8-15/h10,15H,2-9H2,1H3,(H,13,16)
InChIKeySQVCNHJMMUMCBS-UHFFFAOYSA-N
MW290.38 g/mol
LogP-0.86
Rot. Bonds4

About 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (PubChem CID 62014731) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
PubChem CID62014731
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCC1(NC(=O)CN2CCCC2CO)CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O4S/c1-12(4-6-19(17,18)9-12)13-11(16)7-14-5-2-3-10(14)8-15/h10,15H,2-9H2,1H3,(H,13,16)
InChIKeySQVCNHJMMUMCBS-UHFFFAOYSA-N
XLogP-0.86
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 78942177
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]acetamide
CID 30803881
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
N-(1,1-dioxothiolan-3-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 78942456
N-(1-cyanocyclopentyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62015517
methyl 1-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754537
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 66260988
2-(2-cyanopiperazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 79085035
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 62015118
2-(1-aminocyclopentyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 64685407
N-butan-2-yl-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62733673
N-cyclohexyl-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 78942542

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (CID 62014731) is 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is CC1(NC(=O)CN2CCCC2CO)CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is SQVCNHJMMUMCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-12(4-6-19(17,18)9-12)13-11(16)7-14-5-2-3-10(14)8-15/h10,15H,2-9H2,1H3,(H,13,16).
What are the key properties of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 290.38 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 62014731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).