3-propyl-1-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid

C12H17N3O3S — CID 63145587

IUPAC3-propyl-1-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)Nc2nccs2)C1
InChIInChI=1S/C12H17N3O3S/c1-2-3-12(9(16)17)4-6-15(8-12)11(18)14-10-13-5-7-19-10/h5,7H,2-4,6,8H2,1H3,(H,16,17)(H,13,14,18)
InChIKeyABSUWCHHGQNHBY-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.25
Rot. Bonds4

About 3-propyl-1-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid

3-propyl-1-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63145587) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-propyl-1-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propyl-1-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID63145587
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name3-propyl-1-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)Nc2nccs2)C1
InChIInChI=1S/C12H17N3O3S/c1-2-3-12(9(16)17)4-6-15(8-12)11(18)14-10-13-5-7-19-10/h5,7H,2-4,6,8H2,1H3,(H,16,17)(H,13,14,18)
InChIKeyABSUWCHHGQNHBY-UHFFFAOYSA-N
XLogP2.25
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63149020
4-propyl-1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 63126929
3-methyl-1-(1,3-thiazol-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 63138087
3-propyl-1-(1,3,4-thiadiazol-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 63138210
1-(methylcarbamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145544
4-ethyl-1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 63126930
1-[(2-bromophenyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63146148
ethyl 4-(1,3-thiazol-2-ylcarbamoyl)piperazine-1-carboxylate
CID 47148348
N-(1,3-thiazol-2-yl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 47193208
3-propyl-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145705
4-propyl-1-(pyrimidin-5-ylcarbamoyl)piperidine-4-carboxylic acid
CID 107589365
N-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 127561429

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-propyl-1-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 63145587) is 3-propyl-1-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-propyl-1-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-propyl-1-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C(=O)Nc2nccs2)C1.
What is the InChIKey of 3-propyl-1-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ABSUWCHHGQNHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-2-3-12(9(16)17)4-6-15(8-12)11(18)14-10-13-5-7-19-10/h5,7H,2-4,6,8H2,1H3,(H,16,17)(H,13,14,18).
What are the key properties of 3-propyl-1-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
3-propyl-1-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63145587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).