3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one

C11H20N2O4S — CID 112683202

IUPAC3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNC1CS(=O)(=O)CC1O)N1CCCC1
InChIInChI=1S/C11H20N2O4S/c14-10-8-18(16,17)7-9(10)12-4-3-11(15)13-5-1-2-6-13/h9-10,12,14H,1-8H2
InChIKeyVEJJRBOTEHJGAV-UHFFFAOYSA-N
MW276.36 g/mol
LogP-1.25
Rot. Bonds4

About 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one

3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 112683202) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID112683202
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNC1CS(=O)(=O)CC1O)N1CCCC1
InChIInChI=1S/C11H20N2O4S/c14-10-8-18(16,17)7-9(10)12-4-3-11(15)13-5-1-2-6-13/h9-10,12,14H,1-8H2
InChIKeyVEJJRBOTEHJGAV-UHFFFAOYSA-N
XLogP-1.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propanoate
CID 60719747
N-cyclopropyl-3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propanamide
CID 79394521
N-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide
CID 99975555
(3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol
CID 6347765
4-(2,2-dimethylpropylamino)-1,1-dioxothiolan-3-ol
CID 61166838
(3S,4S)-4-(2-methoxyethylamino)-1,1-dioxothiolan-3-ol
CID 6347761
(3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol
CID 1383919
2-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-1-piperidin-1-ylethanone
CID 114236019
N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidine-1-carboxamide
CID 113221674
4-(3-cyclopropylpropylamino)-1,1-dioxothiolan-3-ol
CID 115638949
6-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-4,4-dimethylhexanoic acid
CID 65289067
N-(3-oxo-3-piperidin-1-ylpropyl)pyrrolidine-1-carboxamide
CID 115583806

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one (CID 112683202) is 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one is O=C(CCNC1CS(=O)(=O)CC1O)N1CCCC1.
What is the InChIKey of 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is VEJJRBOTEHJGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c14-10-8-18(16,17)7-9(10)12-4-3-11(15)13-5-1-2-6-13/h9-10,12,14H,1-8H2.
What are the key properties of 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 276.36 g/mol, XLogP of -1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 112683202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).