1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid

C10H15NO5S — CID 43614759

IUPAC1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C10H15NO5S/c12-9-5-7(10(13)14)6-11(9)8-1-3-17(15,16)4-2-8/h7-8H,1-6H2,(H,13,14)
InChIKeyIREGCMJQWDWAGM-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.50
Rot. Bonds2

About 1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid

1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 43614759) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID43614759
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C10H15NO5S/c12-9-5-7(10(13)14)6-11(9)8-1-3-17(15,16)4-2-8/h7-8H,1-6H2,(H,13,14)
InChIKeyIREGCMJQWDWAGM-UHFFFAOYSA-N
XLogP-0.50
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-Dioxo-1lambda6-thiolan-3-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 20117291
1-(1,1-Dioxothian-4-yl)-3-fluoropyrrolidine-3-carboxylic acid
CID 115049351
3-Fluoro-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid
CID 119258979
3-Fluoro-1-(2-pentylsulfonylacetyl)pyrrolidine-3-carboxylic acid
CID 120202457
1-(3-Methylsulfinylpropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 116204121
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 28125852
(3R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 28125855
(3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 28125857
(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 28125859
1-(1,1-Dioxothiolane-3-carbonyl)piperidine-4-carboxylic acid
CID 43354202
4-[(1,1-Dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid
CID 43399759
1-[2-(2-Methylpropylsulfonyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50952746

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 43614759) is 1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(C2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is IREGCMJQWDWAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c12-9-5-7(10(13)14)6-11(9)8-1-3-17(15,16)4-2-8/h7-8H,1-6H2,(H,13,14).
What are the key properties of 1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 261.30 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 43614759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).