2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

C12H16N2O3S — CID 79077578

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C2CN3CCCC3CO2)sc1C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-7-10(12(15)16)18-11(13-7)9-5-14-4-2-3-8(14)6-17-9/h8-9H,2-6H2,1H3,(H,15,16)
InChIKeyLNODJNUFCDJUBS-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.69
Rot. Bonds2

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 79077578) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID79077578
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C2CN3CCCC3CO2)sc1C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-7-10(12(15)16)18-11(13-7)9-5-14-4-2-3-8(14)6-17-9/h8-9H,2-6H2,1H3,(H,15,16)
InChIKeyLNODJNUFCDJUBS-UHFFFAOYSA-N
XLogP1.69
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 79077578) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(C2CN3CCCC3CO2)sc1C(=O)O.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is LNODJNUFCDJUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-7-10(12(15)16)18-11(13-7)9-5-14-4-2-3-8(14)6-17-9/h8-9H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 79077578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).