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

C11H21N3O3S — CID 62061998

IUPAC2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESNCC1CCN(CC(=O)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C11H21N3O3S/c12-5-9-1-3-14(6-9)7-11(15)13-10-2-4-18(16,17)8-10/h9-10H,1-8,12H2,(H,13,15)
InChIKeyLHTWZNADTRJFSW-UHFFFAOYSA-N
MW275.37 g/mol
LogP-1.43
Rot. Bonds4

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

2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 62061998) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID62061998
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESNCC1CCN(CC(=O)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C11H21N3O3S/c12-5-9-1-3-14(6-9)7-11(15)13-10-2-4-18(16,17)8-10/h9-10H,1-8,12H2,(H,13,15)
InChIKeyLHTWZNADTRJFSW-UHFFFAOYSA-N
XLogP-1.43
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 51170868
N-(1,1-dioxothiolan-3-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 107225582
N-(1,1-dioxothiolan-3-yl)-2-(3-formylpiperidin-1-yl)acetamide
CID 62656194
3-amino-1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 107324786
2-[2-(1-aminoethyl)morpholin-4-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 81490518
2-[3-(aminomethyl)piperidin-1-yl]-N-cyclopentylacetamide;hydrochloride
CID 119915633
3-amino-N-(1,1-dioxothiolan-3-yl)propanamide;hydrochloride
CID 42943455
N'-acetyl-2-[3-(aminomethyl)pyrrolidin-1-yl]acetohydrazide
CID 62062013
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
2-(3-aminopyrrolidin-1-yl)-N-cyclopropylacetamide
CID 62067111
2-(1,1-dioxothian-4-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110852811
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62370839

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 62061998) is 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide is NCC1CCN(CC(=O)NC2CCS(=O)(=O)C2)C1.
What is the InChIKey of 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is LHTWZNADTRJFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c12-5-9-1-3-14(6-9)7-11(15)13-10-2-4-18(16,17)8-10/h9-10H,1-8,12H2,(H,13,15).
What are the key properties of 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 275.37 g/mol, XLogP of -1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 62061998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).