1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid

C15H23N3O2S — CID 63020483

IUPAC1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCc1ncc(CN2CCC(N3CCCC3C(=O)O)CC2)s1
InChIInChI=1S/C15H23N3O2S/c1-11-16-9-13(21-11)10-17-7-4-12(5-8-17)18-6-2-3-14(18)15(19)20/h9,12,14H,2-8,10H2,1H3,(H,19,20)
InChIKeyNXSUWDBLFUDUAT-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.96
Rot. Bonds4

About 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid

1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 63020483) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID63020483
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCc1ncc(CN2CCC(N3CCCC3C(=O)O)CC2)s1
InChIInChI=1S/C15H23N3O2S/c1-11-16-9-13(21-11)10-17-7-4-12(5-8-17)18-6-2-3-14(18)15(19)20/h9,12,14H,2-8,10H2,1H3,(H,19,20)
InChIKeyNXSUWDBLFUDUAT-UHFFFAOYSA-N
XLogP1.96
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid (CID 63020483) is 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid is Cc1ncc(CN2CCC(N3CCCC3C(=O)O)CC2)s1.
What is the InChIKey of 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is NXSUWDBLFUDUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-11-16-9-13(21-11)10-17-7-4-12(5-8-17)18-6-2-3-14(18)15(19)20/h9,12,14H,2-8,10H2,1H3,(H,19,20).
What are the key properties of 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid?
1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 309.44 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63020483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).