ethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate

C15H23N3O2S — CID 62275614

IUPACethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CN2CCCC2C2CCCN2)cs1
InChIInChI=1S/C15H23N3O2S/c1-2-20-15(19)14-17-11(10-21-14)9-18-8-4-6-13(18)12-5-3-7-16-12/h10,12-13,16H,2-9H2,1H3
InChIKeyASCKQUKUBUZQEV-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.04
Rot. Bonds5

About ethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate

ethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate (PubChem CID 62275614) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is ethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate
PubChem CID62275614
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Nameethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CN2CCCC2C2CCCN2)cs1
InChIInChI=1S/C15H23N3O2S/c1-2-20-15(19)14-17-11(10-21-14)9-18-8-4-6-13(18)12-5-3-7-16-12/h10,12-13,16H,2-9H2,1H3
InChIKeyASCKQUKUBUZQEV-UHFFFAOYSA-N
XLogP2.04
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate (CID 62275614) is ethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(CN2CCCC2C2CCCN2)cs1.
What is the InChIKey of ethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate?
The InChIKey is ASCKQUKUBUZQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-2-20-15(19)14-17-11(10-21-14)9-18-8-4-6-13(18)12-5-3-7-16-12/h10,12-13,16H,2-9H2,1H3.
What are the key properties of ethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate has a molecular weight of 309.44 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 62275614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).