3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C12H20N2O3S — CID 63956666

IUPAC3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCN(CC1CC1)C(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C12H20N2O3S/c1-3-13(6-9-4-5-9)12(17)14-8(2)18-7-10(14)11(15)16/h8-10H,3-7H2,1-2H3,(H,15,16)
InChIKeyWTOLRKKWJDAVPQ-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.69
Rot. Bonds4

About 3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63956666) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63956666
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCN(CC1CC1)C(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C12H20N2O3S/c1-3-13(6-9-4-5-9)12(17)14-8(2)18-7-10(14)11(15)16/h8-10H,3-7H2,1-2H3,(H,15,16)
InChIKeyWTOLRKKWJDAVPQ-UHFFFAOYSA-N
XLogP1.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl(2-methylbutyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 79469826
3-[3-(dimethylamino)propyl-ethylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 102995481
3-[cyclopropylmethyl(propyl)carbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63779873
3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63790659
3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63781248
2-methyl-3-[methyl(2-methylbutyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781954
3-[2-hydroxyethyl(methyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779853
3-(1-cyclopropylpropan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63995740
3-(2-cyclobutylacetyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 103161930
3-[1-methoxypropan-2-yl(methyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779513
(4R)-3-[cyclobutylmethyl(ethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 107400171
3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793196

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63956666) is 3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CCN(CC1CC1)C(=O)N1C(C)SCC1C(=O)O.
What is the InChIKey of 3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WTOLRKKWJDAVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-13(6-9-4-5-9)12(17)14-8(2)18-7-10(14)11(15)16/h8-10H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63956666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).