4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid

C11H14N2O4S — CID 81243983

IUPAC4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H14N2O4S/c14-11(15)9-6-12-3-1-10(9)13-5-8-2-4-18(16,17)7-8/h1,3,6,8H,2,4-5,7H2,(H,12,13)(H,14,15)
InChIKeyULYCZJPGELVHJO-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.63
Rot. Bonds4

About 4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid

4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid (PubChem CID 81243983) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid
PubChem CID81243983
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H14N2O4S/c14-11(15)9-6-12-3-1-10(9)13-5-8-2-4-18(16,17)7-8/h1,3,6,8H,2,4-5,7H2,(H,12,13)(H,14,15)
InChIKeyULYCZJPGELVHJO-UHFFFAOYSA-N
XLogP0.63
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide
CID 81242593
5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid
CID 62132347
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzoic acid
CID 115542399
6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine
CID 106947989
4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 81243951
4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridine-3-carboxylic acid
CID 81243605
N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide
CID 47156864
(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-[4-(propylamino)-3-pyridinyl]methanone
CID 102886346
5-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 61057314
4-(2,2-dimethylpropylamino)pyridine-3-carboxylic acid
CID 81233154
2-[(1,1-dioxothiolan-3-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62709304
4-[(1-hydroxycyclohexyl)methylamino]pyridine-3-carboxylic acid
CID 114093576

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid (CID 81243983) is 4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid is O=C(O)c1cnccc1NCC1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid?
The InChIKey is ULYCZJPGELVHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c14-11(15)9-6-12-3-1-10(9)13-5-8-2-4-18(16,17)7-8/h1,3,6,8H,2,4-5,7H2,(H,12,13)(H,14,15).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid?
4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 81243983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).