1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid

C12H19NO5S2 — CID 63146746

IUPAC1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CSC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H19NO5S2/c1-12(11(15)16)3-4-13(8-12)10(14)6-19-9-2-5-20(17,18)7-9/h9H,2-8H2,1H3,(H,15,16)
InChIKeyNINNZCADQDSMFX-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.23
Rot. Bonds4

About 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63146746) has the molecular formula C12H19NO5S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63146746
Molecular FormulaC12H19NO5S2
Molecular Weight321.42 g/mol
Exact Mass321.07
IUPAC Name1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CSC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H19NO5S2/c1-12(11(15)16)3-4-13(8-12)10(14)6-19-9-2-5-20(17,18)7-9/h9H,2-8H2,1H3,(H,15,16)
InChIKeyNINNZCADQDSMFX-UHFFFAOYSA-N
XLogP0.23
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxothiolan-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 60667109
1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146844
1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone
CID 95572289
1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164784
1-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63138272
4-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,3-dimethylpiperazin-2-one
CID 63362460
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 78912204
3-methyl-1-[2-(3-methylcyclohexyl)acetyl]pyrrolidine-3-carboxylic acid
CID 119257576
(3S)-3-methyl-1-[2-[(2R)-oxolan-2-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 124512423
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methylacetamide
CID 47116316
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9207349

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 63146746) is 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)CSC2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NINNZCADQDSMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S2/c1-12(11(15)16)3-4-13(8-12)10(14)6-19-9-2-5-20(17,18)7-9/h9H,2-8H2,1H3,(H,15,16).
What are the key properties of 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).