1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid

C10H16N2O5S — CID 55151005

IUPAC1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C10H16N2O5S/c13-9(14)7-1-3-12(5-7)10(15)11-8-2-4-18(16,17)6-8/h7-8H,1-6H2,(H,11,15)(H,13,14)
InChIKeyAIDIQJBGSQCYTM-UHFFFAOYSA-N
MW276.31 g/mol
LogP-0.71
Rot. Bonds2

About 1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid

1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 55151005) has the molecular formula C10H16N2O5S and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID55151005
Molecular FormulaC10H16N2O5S
Molecular Weight276.31 g/mol
Exact Mass276.08
IUPAC Name1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C10H16N2O5S/c13-9(14)7-1-3-12(5-7)10(15)11-8-2-4-18(16,17)6-8/h7-8H,1-6H2,(H,11,15)(H,13,14)
InChIKeyAIDIQJBGSQCYTM-UHFFFAOYSA-N
XLogP-0.71
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(2-tert-butylsulfonylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004158
(3S,4S)-1-(thiolan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004180
(3S,4S)-1-[(4-methylthiolan-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014032
4-[(1,1-Dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 3818170
4-[(3-Methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 5182633
1-[(1,1-Dioxothiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid
CID 43135731
4-[(1,1-Dioxothiolan-3-yl)carbamoyl-methylamino]butanoic acid
CID 43329733
3-[(1,1-Dioxothiolan-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007365
4-[(1,1-Dioxothiolan-3-yl)methylcarbamoyl-methylamino]butanoic acid
CID 55039145
4-[(1,1-Dioxothiolan-3-yl)methylcarbamoylamino]butanoic acid
CID 55039192
3-[[(1,1-Dioxothiolan-3-yl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 55105123
1-[(1,1-Dioxothian-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55150453

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 55151005) is 1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)NC2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AIDIQJBGSQCYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5S/c13-9(14)7-1-3-12(5-7)10(15)11-8-2-4-18(16,17)6-8/h7-8H,1-6H2,(H,11,15)(H,13,14).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 276.31 g/mol, XLogP of -0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55151005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).