1-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid

C12H17ClN2O2S — CID 107125715

IUPAC1-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(Cc2ncc(Cl)s2)C1
InChIInChI=1S/C12H17ClN2O2S/c1-2-3-12(11(16)17)4-5-15(8-12)7-10-14-6-9(13)18-10/h6H,2-5,7-8H2,1H3,(H,16,17)
InChIKeyHDWLELHPUCSUDN-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.87
Rot. Bonds5

About 1-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid

1-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 107125715) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 1-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
PubChem CID107125715
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name1-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(Cc2ncc(Cl)s2)C1
InChIInChI=1S/C12H17ClN2O2S/c1-2-3-12(11(16)17)4-5-15(8-12)7-10-14-6-9(13)18-10/h6H,2-5,7-8H2,1H3,(H,16,17)
InChIKeyHDWLELHPUCSUDN-UHFFFAOYSA-N
XLogP2.87
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 55166742
1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148676
1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148670
1-[(2-methylpyrazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068464
1-(2-chloroprop-2-enyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63148411
1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 81156835
3-(methoxymethyl)-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 138004136
1-[(5-methyl-2-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 81318757
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63152561
(3R)-3-propyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 97115296
1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63149020
1-[(4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141029

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid (CID 107125715) is 1-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(Cc2ncc(Cl)s2)C1.
What is the InChIKey of 1-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is HDWLELHPUCSUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-2-3-12(11(16)17)4-5-15(8-12)7-10-14-6-9(13)18-10/h6H,2-5,7-8H2,1H3,(H,16,17).
What are the key properties of 1-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
1-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 288.80 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107125715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).