1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C12H20N2O5S — CID 63149451

IUPAC1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NC2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C12H20N2O5S/c1-12(10(15)16)4-5-14(8-12)11(17)13-9-2-6-20(18,19)7-3-9/h9H,2-8H2,1H3,(H,13,17)(H,15,16)
InChIKeyGHGGXZCINMQCHW-UHFFFAOYSA-N
MW304.37 g/mol
LogP0.07
Rot. Bonds2

About 1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63149451) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63149451
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NC2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C12H20N2O5S/c1-12(10(15)16)4-5-14(8-12)11(17)13-9-2-6-20(18,19)7-3-9/h9H,2-8H2,1H3,(H,13,17)(H,15,16)
InChIKeyGHGGXZCINMQCHW-UHFFFAOYSA-N
XLogP0.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 63149451) is 1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NC2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GHGGXZCINMQCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-12(10(15)16)4-5-14(8-12)11(17)13-9-2-6-20(18,19)7-3-9/h9H,2-8H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63149451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).