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

C11H18N2O3S — CID 113312967

IUPAC3-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)C1(CN)CC1
InChIInChI=1S/C11H18N2O3S/c1-2-8-13(7(5-17-8)9(14)15)10(16)11(6-12)3-4-11/h7-8H,2-6,12H2,1H3,(H,14,15)
InChIKeyNAXVIIIAUHLWKP-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.49
Rot. Bonds4

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

3-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 113312967) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID113312967
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name3-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)C1(CN)CC1
InChIInChI=1S/C11H18N2O3S/c1-2-8-13(7(5-17-8)9(14)15)10(16)11(6-12)3-4-11/h7-8H,2-6,12H2,1H3,(H,14,15)
InChIKeyNAXVIIIAUHLWKP-UHFFFAOYSA-N
XLogP0.49
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[1-(aminomethyl)cyclobutyl]acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 81168702
2-ethyl-3-(3-propylpiperidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63790950
2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid
CID 63791814
3-[1-(aminomethyl)cyclobutanecarbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 115448562
3-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 66388983
3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 107971445
3-(3,5-dimethylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792348
2-ethyl-3-(ethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792402
3-[(2R)-2-amino-3-methylbutanoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 79013021
3-(2-cyclopentylacetyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63791676
2-ethyl-3-[(1-methylcyclopentyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 64687275
3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792890

Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 113312967) is 3-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)C1(CN)CC1.
What is the InChIKey of 3-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NAXVIIIAUHLWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-2-8-13(7(5-17-8)9(14)15)10(16)11(6-12)3-4-11/h7-8H,2-6,12H2,1H3,(H,14,15).
What are the key properties of 3-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 113312967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).