6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopentane]-7-carboxylic acid

C12H16N2O2S — CID 82377717

IUPAC6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopentane]-7-carboxylic acid
SMILESCn1cc2c(c1C(=O)O)SC1(CCCC1)CN2
InChIInChI=1S/C12H16N2O2S/c1-14-6-8-10(9(14)11(15)16)17-12(7-13-8)4-2-3-5-12/h6,13H,2-5,7H2,1H3,(H,15,16)
InChIKeyWQXCZKQBIBWOAC-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.55
Rot. Bonds1

About 6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopentane]-7-carboxylic acid

6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopentane]-7-carboxylic acid (PubChem CID 82377717) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopentane]-7-carboxylic acid.

Molecular Properties

Compound Name6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopentane]-7-carboxylic acid
PubChem CID82377717
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopentane]-7-carboxylic acid
SMILESCn1cc2c(c1C(=O)O)SC1(CCCC1)CN2
InChIInChI=1S/C12H16N2O2S/c1-14-6-8-10(9(14)11(15)16)17-12(7-13-8)4-2-3-5-12/h6,13H,2-5,7H2,1H3,(H,15,16)
InChIKeyWQXCZKQBIBWOAC-UHFFFAOYSA-N
XLogP2.55
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopentane]-7-carboxylic acid with MolForge

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Related Compounds

6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopropane]-5-carboxylic acid
CID 82377721
spiro[2,5-dihydro-1H-pyrrolo[2,3-b][1,4]thiazine-3,1'-cyclopropane]-6-carboxylic acid
CID 82377526
6-methyl-3-oxo-2-propan-2-yl-4H-pyrrolo[3,4-b][1,4]thiazine-7-carboxylic acid
CID 82377608
6-methyl-3-oxospiro[4H-pyrrolo[3,4-b][1,4]oxazine-2,1'-cyclopropane]-7-carboxylic acid
CID 82377604
5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
CID 115100009
6-methyl-3-oxo-2-propyl-2,4-dihydro-1H-pyrrolo[3,4-b]pyrazine-5-carboxylic acid
CID 82375752
5-fluorospiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclohexane]
CID 115098008
spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopropane]-6-ol
CID 115097061
5-ethyl-3-spiro[3,4-dihydrothiochromene-2,1'-cyclohexane]-4-yl-2-sulfanylidene-1H-imidazole-4-carboxylic acid
CID 68939271
3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid
CID 84643395
spiro[2,5,6,7-tetrahydro-1H-cyclopenta[f]indole-3,4'-piperidine]-1'-carboxylic acid
CID 118195760
methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate
CID 115100131

Frequently Asked Questions

What is the IUPAC name of 6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopentane]-7-carboxylic acid?
The IUPAC name of 6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopentane]-7-carboxylic acid (CID 82377717) is 6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopentane]-7-carboxylic acid.
What is the SMILES notation for 6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopentane]-7-carboxylic acid?
The canonical SMILES for 6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopentane]-7-carboxylic acid is Cn1cc2c(c1C(=O)O)SC1(CCCC1)CN2.
What is the InChIKey of 6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopentane]-7-carboxylic acid?
The InChIKey is WQXCZKQBIBWOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-14-6-8-10(9(14)11(15)16)17-12(7-13-8)4-2-3-5-12/h6,13H,2-5,7H2,1H3,(H,15,16).
What are the key properties of 6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopentane]-7-carboxylic acid?
6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopentane]-7-carboxylic acid has a molecular weight of 252.34 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopentane]-7-carboxylic acid is sourced from PubChem (CID 82377717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).