1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid

C12H21NO4S — CID 65064274

IUPAC1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C12H21NO4S/c1-2-12(11(14)15)5-6-13(9-12)10-4-3-7-18(16,17)8-10/h10H,2-9H2,1H3,(H,14,15)
InChIKeyLTDVMLQZYOXITE-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.75
Rot. Bonds3

About 1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid

1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 65064274) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID65064274
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C12H21NO4S/c1-2-12(11(14)15)5-6-13(9-12)10-4-3-7-18(16,17)8-10/h10H,2-9H2,1H3,(H,14,15)
InChIKeyLTDVMLQZYOXITE-UHFFFAOYSA-N
XLogP0.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1,1-dioxothian-3-yl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63923768
1-cyclopentyl-4-ethylpiperidine-4-carboxylic acid
CID 63126612
3-ethyl-1-(4-methylcyclohexyl)piperidine-3-carboxylic acid
CID 64747777
1-(3-ethoxycyclobutyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 106824358
3-ethyl-1-(oxan-4-yl)piperidine-3-carboxylic acid
CID 63936052
1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63147573
1-(2,4-dimethylcyclohexyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 65064235
1-(3-methylcyclopentyl)-3-propylpyrrolidine-3-carboxylic acid
CID 65068943
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63148290
1-(oxan-3-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 65069095
1-(oxepan-4-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 65080564
3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide
CID 117007587

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid (CID 65064274) is 1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C2CCCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is LTDVMLQZYOXITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-2-12(11(14)15)5-6-13(9-12)10-4-3-7-18(16,17)8-10/h10H,2-9H2,1H3,(H,14,15).
What are the key properties of 1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid?
1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65064274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).