1-[(1,1-dioxothian-3-yl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid

C13H22N2O5S — CID 63923768

IUPAC1-[(1,1-dioxothian-3-yl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NC2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22N2O5S/c1-2-13(11(16)17)5-6-15(9-13)12(18)14-10-4-3-7-21(19,20)8-10/h10H,2-9H2,1H3,(H,14,18)(H,16,17)
InChIKeySYKURNHUZHXXAF-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.46
Rot. Bonds3

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

1-[(1,1-dioxothian-3-yl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63923768) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-3-yl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1,1-dioxothian-3-yl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63923768
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-[(1,1-dioxothian-3-yl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NC2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22N2O5S/c1-2-13(11(16)17)5-6-15(9-13)12(18)14-10-4-3-7-21(19,20)8-10/h10H,2-9H2,1H3,(H,14,18)(H,16,17)
InChIKeySYKURNHUZHXXAF-UHFFFAOYSA-N
XLogP0.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopentylcarbamoyl)-3-ethylpiperidine-3-carboxylic acid
CID 55165112
1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63147573
1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid
CID 65064274
N-(1,1-dioxothian-3-yl)pyrrolidine-1-carboxamide
CID 115629618
3-ethyl-1-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 79350941
1-[(2-aminocyclohexyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63149032
1-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63138272
3-ethyl-1-(methylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145543
(3aS,6aR)-2-[(1,1-dioxothian-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122008854
1-[(4-methylcyclohexyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63145607
3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63147259
3-ethyl-1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 79359494

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-3-yl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1,1-dioxothian-3-yl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 63923768) is 1-[(1,1-dioxothian-3-yl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1,1-dioxothian-3-yl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1,1-dioxothian-3-yl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)NC2CCCS(=O)(=O)C2)C1.
What is the InChIKey of 1-[(1,1-dioxothian-3-yl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is SYKURNHUZHXXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-2-13(11(16)17)5-6-15(9-13)12(18)14-10-4-3-7-21(19,20)8-10/h10H,2-9H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 1-[(1,1-dioxothian-3-yl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[(1,1-dioxothian-3-yl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-3-yl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63923768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).