1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

C11H17NO5S — CID 63146844

IUPAC1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C11H17NO5S/c1-11(10(14)15)3-4-12(7-11)9(13)8-2-5-18(16,17)6-8/h8H,2-7H2,1H3,(H,14,15)
InChIKeyULVBBTBNXFWKSB-UHFFFAOYSA-N
MW275.33 g/mol
LogP-0.26
Rot. Bonds2

About 1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63146844) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63146844
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C11H17NO5S/c1-11(10(14)15)3-4-12(7-11)9(13)8-2-5-18(16,17)6-8/h8H,2-7H2,1H3,(H,14,15)
InChIKeyULVBBTBNXFWKSB-UHFFFAOYSA-N
XLogP-0.26
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166325
1-(cyclobutanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63143159
1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146746
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 107159946
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256328
(1,1-dioxothiolan-3-yl)-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 155983604
3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
CID 115731665
1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 104517586
1-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63138272
(2,2-dimethylpyrrolidin-1-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 100671287
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 63146844) is 1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ULVBBTBNXFWKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-11(10(14)15)3-4-12(7-11)9(13)8-2-5-18(16,17)6-8/h8H,2-7H2,1H3,(H,14,15).
What are the key properties of 1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).