(3R,6R,8aS)-6-amino-7-oxo-2,3,5,6,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C8H12N2O3S — CID 21311181

IUPAC(3R,6R,8aS)-6-amino-7-oxo-2,3,5,6,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESN[C@@H]1CN2[C@H](CC1=O)SC[C@H]2C(=O)O
InChIInChI=1S/C8H12N2O3S/c9-4-2-10-5(8(12)13)3-14-7(10)1-6(4)11/h4-5,7H,1-3,9H2,(H,12,13)/t4-,5+,7+/m1/s1
InChIKeyMXEYLLGBQWYPIM-ZDLURKLDSA-N
MW216.26 g/mol
LogP-0.89
Rot. Bonds1

About (3R,6R,8aS)-6-amino-7-oxo-2,3,5,6,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

(3R,6R,8aS)-6-amino-7-oxo-2,3,5,6,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 21311181) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is (3R,6R,8aS)-6-amino-7-oxo-2,3,5,6,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6R,8aS)-6-amino-7-oxo-2,3,5,6,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID21311181
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name(3R,6R,8aS)-6-amino-7-oxo-2,3,5,6,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESN[C@@H]1CN2[C@H](CC1=O)SC[C@H]2C(=O)O
InChIInChI=1S/C8H12N2O3S/c9-4-2-10-5(8(12)13)3-14-7(10)1-6(4)11/h4-5,7H,1-3,9H2,(H,12,13)/t4-,5+,7+/m1/s1
InChIKeyMXEYLLGBQWYPIM-ZDLURKLDSA-N
XLogP-0.89
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,8aS)-6-amino-7-oxo-2,3,5,6,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R,6R,8aS)-6-amino-7-oxo-2,3,5,6,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 21311181) is (3R,6R,8aS)-6-amino-7-oxo-2,3,5,6,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R,6R,8aS)-6-amino-7-oxo-2,3,5,6,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R,6R,8aS)-6-amino-7-oxo-2,3,5,6,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is N[C@@H]1CN2[C@H](CC1=O)SC[C@H]2C(=O)O.
What is the InChIKey of (3R,6R,8aS)-6-amino-7-oxo-2,3,5,6,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is MXEYLLGBQWYPIM-ZDLURKLDSA-N. The full InChI is InChI=1S/C8H12N2O3S/c9-4-2-10-5(8(12)13)3-14-7(10)1-6(4)11/h4-5,7H,1-3,9H2,(H,12,13)/t4-,5+,7+/m1/s1.
What are the key properties of (3R,6R,8aS)-6-amino-7-oxo-2,3,5,6,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R,6R,8aS)-6-amino-7-oxo-2,3,5,6,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 216.26 g/mol, XLogP of -0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,8aS)-6-amino-7-oxo-2,3,5,6,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 21311181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).