3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

C14H23N3O3S — CID 63779533

IUPAC3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)NC1CCN2CCCCC12
InChIInChI=1S/C14H23N3O3S/c1-9-17(12(8-21-9)13(18)19)14(20)15-10-5-7-16-6-3-2-4-11(10)16/h9-12H,2-8H2,1H3,(H,15,20)(H,18,19)
InChIKeyIVNGIBJMCGVYHZ-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.17
Rot. Bonds2

About 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63779533) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63779533
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)NC1CCN2CCCCC12
InChIInChI=1S/C14H23N3O3S/c1-9-17(12(8-21-9)13(18)19)14(20)15-10-5-7-16-6-3-2-4-11(10)16/h9-12H,2-8H2,1H3,(H,15,20)(H,18,19)
InChIKeyIVNGIBJMCGVYHZ-UHFFFAOYSA-N
XLogP1.17
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-aminocyclohexyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 55237660
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)-4-methylpiperidine-2-carboxylic acid
CID 114425404
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
CID 60770068
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)pyrrolidine-1-carboxamide
CID 115584130
2-methyl-3-[(2-phenylcyclopropyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63780462
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63719906
cis-(1S,2R)-N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-methylcyclopropane-1-carboxamide
CID 94121437
3-[(3,4-dimethylcyclohexyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 64743912
2-methyl-3-(piperidine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 55237845
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835591
3-(2-methoxycarbonylpiperidine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 115535110
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide
CID 94125453

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63779533) is 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)NC1CCN2CCCCC12.
What is the InChIKey of 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is IVNGIBJMCGVYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-9-17(12(8-21-9)13(18)19)14(20)15-10-5-7-16-6-3-2-4-11(10)16/h9-12H,2-8H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 313.42 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63779533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).