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

C14H18N2O4S — CID 81041227

IUPAC2-[(1,1-dioxothiolan-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1NCC1CCCS1(=O)=O)CCC2
InChIInChI=1S/C14H18N2O4S/c17-14(18)11-7-9-3-1-5-12(9)16-13(11)15-8-10-4-2-6-21(10,19)20/h7,10H,1-6,8H2,(H,15,16)(H,17,18)
InChIKeyXFNKTQLEKLDWPV-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.26
Rot. Bonds4

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

2-[(1,1-dioxothiolan-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid (PubChem CID 81041227) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
PubChem CID81041227
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[(1,1-dioxothiolan-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1NCC1CCCS1(=O)=O)CCC2
InChIInChI=1S/C14H18N2O4S/c17-14(18)11-7-9-3-1-5-12(9)16-13(11)15-8-10-4-2-6-21(10,19)20/h7,10H,1-6,8H2,(H,15,16)(H,17,18)
InChIKeyXFNKTQLEKLDWPV-UHFFFAOYSA-N
XLogP1.26
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid (CID 81041227) is 2-[(1,1-dioxothiolan-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid is O=C(O)c1cc2c(nc1NCC1CCCS1(=O)=O)CCC2.
What is the InChIKey of 2-[(1,1-dioxothiolan-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The InChIKey is XFNKTQLEKLDWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-14(18)11-7-9-3-1-5-12(9)16-13(11)15-8-10-4-2-6-21(10,19)20/h7,10H,1-6,8H2,(H,15,16)(H,17,18).
What are the key properties of 2-[(1,1-dioxothiolan-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
2-[(1,1-dioxothiolan-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 1.26, 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-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid is sourced from PubChem (CID 81041227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).