1,1-dioxo-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-b]thiazine-7-carboxylic acid

C8H13NO4S — CID 130020367

IUPAC1,1-dioxo-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-b]thiazine-7-carboxylic acid
SMILESO=C(O)C1CCC2CCCS(=O)(=O)N21
InChIInChI=1S/C8H13NO4S/c10-8(11)7-4-3-6-2-1-5-14(12,13)9(6)7/h6-7H,1-5H2,(H,10,11)
InChIKeyMQHMHHJJIJWGRT-UHFFFAOYSA-N
MW219.26 g/mol
LogP0.03
Rot. Bonds1

About 1,1-dioxo-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-b]thiazine-7-carboxylic acid

1,1-dioxo-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-b]thiazine-7-carboxylic acid (PubChem CID 130020367) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is 1,1-dioxo-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-b]thiazine-7-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-b]thiazine-7-carboxylic acid
PubChem CID130020367
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name1,1-dioxo-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-b]thiazine-7-carboxylic acid
SMILESO=C(O)C1CCC2CCCS(=O)(=O)N21
InChIInChI=1S/C8H13NO4S/c10-8(11)7-4-3-6-2-1-5-14(12,13)9(6)7/h6-7H,1-5H2,(H,10,11)
InChIKeyMQHMHHJJIJWGRT-UHFFFAOYSA-N
XLogP0.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid
CID 19990612
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid;hydrochloride
CID 67945691
1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylic acid;hydrochloride
CID 126796367
3-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexane-1-carboxylic acid
CID 63042627
2-(1,1-dioxothiolan-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895452
1-(1,1-dioxothiolan-3-yl)-4-methylpiperidine-2-carboxylic acid
CID 114426723
(2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid
CID 66263114
1-(1,1-dioxothiolan-3-yl)piperidine-3-carboxylic acid
CID 16637312
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexyl]carbamic acid
CID 139369242
1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
CID 62085649
1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid
CID 64561943
1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]piperidine-2-carboxylic acid
CID 60858778

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-b]thiazine-7-carboxylic acid?
The IUPAC name of 1,1-dioxo-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-b]thiazine-7-carboxylic acid (CID 130020367) is 1,1-dioxo-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-b]thiazine-7-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-b]thiazine-7-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-b]thiazine-7-carboxylic acid is O=C(O)C1CCC2CCCS(=O)(=O)N21.
What is the InChIKey of 1,1-dioxo-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-b]thiazine-7-carboxylic acid?
The InChIKey is MQHMHHJJIJWGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S/c10-8(11)7-4-3-6-2-1-5-14(12,13)9(6)7/h6-7H,1-5H2,(H,10,11).
What are the key properties of 1,1-dioxo-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-b]thiazine-7-carboxylic acid?
1,1-dioxo-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-b]thiazine-7-carboxylic acid has a molecular weight of 219.26 g/mol, XLogP of 0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-b]thiazine-7-carboxylic acid is sourced from PubChem (CID 130020367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).