3-[(1,1-dioxothiolan-3-yl)methylamino]pyrrolidine-2,5-dione

C9H14N2O4S — CID 61058278

IUPAC3-[(1,1-dioxothiolan-3-yl)methylamino]pyrrolidine-2,5-dione
SMILESO=C1CC(NCC2CCS(=O)(=O)C2)C(=O)N1
InChIInChI=1S/C9H14N2O4S/c12-8-3-7(9(13)11-8)10-4-6-1-2-16(14,15)5-6/h6-7,10H,1-5H2,(H,11,12,13)
InChIKeyCCQZALLRLOKBSD-UHFFFAOYSA-N
MW246.29 g/mol
LogP-1.57
Rot. Bonds3

About 3-[(1,1-dioxothiolan-3-yl)methylamino]pyrrolidine-2,5-dione

3-[(1,1-dioxothiolan-3-yl)methylamino]pyrrolidine-2,5-dione (PubChem CID 61058278) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methylamino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)methylamino]pyrrolidine-2,5-dione
PubChem CID61058278
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name3-[(1,1-dioxothiolan-3-yl)methylamino]pyrrolidine-2,5-dione
SMILESO=C1CC(NCC2CCS(=O)(=O)C2)C(=O)N1
InChIInChI=1S/C9H14N2O4S/c12-8-3-7(9(13)11-8)10-4-6-1-2-16(14,15)5-6/h6-7,10H,1-5H2,(H,11,12,13)
InChIKeyCCQZALLRLOKBSD-UHFFFAOYSA-N
XLogP-1.57
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-hydroxycyclohexyl)methylamino]pyrrolidine-2,5-dione
CID 106133147
N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61057897
3-[(1,1-dioxothiolan-3-yl)methylamino]-1-propylpyrrolidine-2,5-dione
CID 54914454
N-[(1,1-dioxothiolan-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 54915142
1-[(1,1-dioxothiolan-3-yl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 114238821
N-[(1,1-dioxothiolan-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 54915639
3-(1,4-dioxan-2-ylmethylamino)pyrrolidine-2,5-dione
CID 61024737
(3R)-3-[[(2R)-oxan-2-yl]methylamino]pyrrolidine-2,5-dione
CID 98630960
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-azaspiro[5.5]undecan-9-amine
CID 95212523
N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 81141160
3-(2-aminoethylamino)pyrrolidine-2,5-dione;dihydrochloride
CID 134691153
N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79835884

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylamino]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylamino]pyrrolidine-2,5-dione (CID 61058278) is 3-[(1,1-dioxothiolan-3-yl)methylamino]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methylamino]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methylamino]pyrrolidine-2,5-dione is O=C1CC(NCC2CCS(=O)(=O)C2)C(=O)N1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methylamino]pyrrolidine-2,5-dione?
The InChIKey is CCQZALLRLOKBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c12-8-3-7(9(13)11-8)10-4-6-1-2-16(14,15)5-6/h6-7,10H,1-5H2,(H,11,12,13).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methylamino]pyrrolidine-2,5-dione?
3-[(1,1-dioxothiolan-3-yl)methylamino]pyrrolidine-2,5-dione has a molecular weight of 246.29 g/mol, XLogP of -1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)methylamino]pyrrolidine-2,5-dione is sourced from PubChem (CID 61058278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).