3-[2-[1-(aminomethyl)cyclobutyl]acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C13H22N2O3S — CID 81168702

IUPAC3-[2-[1-(aminomethyl)cyclobutyl]acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)CC1(CN)CCC1
InChIInChI=1S/C13H22N2O3S/c1-2-11-15(9(7-19-11)12(17)18)10(16)6-13(8-14)4-3-5-13/h9,11H,2-8,14H2,1H3,(H,17,18)
InChIKeyJVPFBQTUMIBBCB-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.27
Rot. Bonds5

About 3-[2-[1-(aminomethyl)cyclobutyl]acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid

3-[2-[1-(aminomethyl)cyclobutyl]acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 81168702) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-[2-[1-(aminomethyl)cyclobutyl]acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[1-(aminomethyl)cyclobutyl]acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID81168702
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name3-[2-[1-(aminomethyl)cyclobutyl]acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)CC1(CN)CCC1
InChIInChI=1S/C13H22N2O3S/c1-2-11-15(9(7-19-11)12(17)18)10(16)6-13(8-14)4-3-5-13/h9,11H,2-8,14H2,1H3,(H,17,18)
InChIKeyJVPFBQTUMIBBCB-UHFFFAOYSA-N
XLogP1.27
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-cyclopentylacetyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63791676
3-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 113312967
2-ethyl-3-pentanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792524
3-(4-ethoxy-4-oxobutanoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63790593
2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792537
2-ethyl-3-nonanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792526
2-ethyl-3-[(1-methylcyclopentyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 64687275
2-ethyl-3-[(1-methylcyclohexyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781183
2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791513
2-ethyl-3-[(1-methylcyclopentyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63829278
2-ethyl-3-(ethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792402
2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid
CID 63791814

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(aminomethyl)cyclobutyl]acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-[1-(aminomethyl)cyclobutyl]acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 81168702) is 3-[2-[1-(aminomethyl)cyclobutyl]acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[1-(aminomethyl)cyclobutyl]acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-[1-(aminomethyl)cyclobutyl]acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)CC1(CN)CCC1.
What is the InChIKey of 3-[2-[1-(aminomethyl)cyclobutyl]acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JVPFBQTUMIBBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-2-11-15(9(7-19-11)12(17)18)10(16)6-13(8-14)4-3-5-13/h9,11H,2-8,14H2,1H3,(H,17,18).
What are the key properties of 3-[2-[1-(aminomethyl)cyclobutyl]acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-[2-[1-(aminomethyl)cyclobutyl]acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 286.40 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(aminomethyl)cyclobutyl]acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 81168702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).