2-[(1,1-dioxothiolan-3-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

C14H18N2O4S — CID 62709304

About 2-[(1,1-dioxothiolan-3-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

2-[(1,1-dioxothiolan-3-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid (PubChem CID 62709304) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1,1-dioxothiolan-3-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
• PubChem CID: 62709304
• Molecular Formula: C14H18N2O4S
• Molecular Weight: 310.38 g/mol
• Exact Mass: 310.10
• IUPAC Name: 2-[(1,1-dioxothiolan-3-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1cc2c(nc1NCC1CCS(=O)(=O)C1)CCC2
• InChI: InChI=1S/C14H18N2O4S/c17-14(18)11-6-10-2-1-3-12(10)16-13(11)15-7-9-4-5-21(19,20)8-9/h6,9H,1-5,7-8H2,(H,15,16)(H,17,18)
• InChIKey: CYNBKCZORGHAHP-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.38
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?

The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid (CID 62709304) is 2-[(1,1-dioxothiolan-3-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid is O=C(O)c1cc2c(nc1NCC1CCS(=O)(=O)C1)CCC2.

What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?

The InChIKey is CYNBKCZORGHAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-14(18)11-6-10-2-1-3-12(10)16-13(11)15-7-9-4-5-21(19,20)8-9/h6,9H,1-5,7-8H2,(H,15,16)(H,17,18).

What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?

2-[(1,1-dioxothiolan-3-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,1-dioxothiolan-3-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid is sourced from PubChem (CID 62709304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).