ethyl 2-[(2R)-1-[(2R)-pentan-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C15H24N2O2S — CID 124625189

IUPACethyl 2-[(2R)-1-[(2R)-pentan-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCC[C@@H](C)N1CCC[C@@H]1c1nc(C(=O)OCC)cs1
InChIInChI=1S/C15H24N2O2S/c1-4-7-11(3)17-9-6-8-13(17)14-16-12(10-20-14)15(18)19-5-2/h10-11,13H,4-9H2,1-3H3/t11-,13-/m1/s1
InChIKeyKMVGQHDUPRMTMK-DGCLKSJQSA-N
MW296.44 g/mol
LogP3.65
Rot. Bonds6

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

ethyl 2-[(2R)-1-[(2R)-pentan-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 124625189) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-[(2R)-pentan-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R)-1-[(2R)-pentan-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID124625189
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Nameethyl 2-[(2R)-1-[(2R)-pentan-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCC[C@@H](C)N1CCC[C@@H]1c1nc(C(=O)OCC)cs1
InChIInChI=1S/C15H24N2O2S/c1-4-7-11(3)17-9-6-8-13(17)14-16-12(10-20-14)15(18)19-5-2/h10-11,13H,4-9H2,1-3H3/t11-,13-/m1/s1
InChIKeyKMVGQHDUPRMTMK-DGCLKSJQSA-N
XLogP3.65
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-1-[(2R)-pentan-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2R)-1-[(2R)-pentan-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 124625189) is ethyl 2-[(2R)-1-[(2R)-pentan-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2R)-1-[(2R)-pentan-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2R)-1-[(2R)-pentan-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is CCC[C@@H](C)N1CCC[C@@H]1c1nc(C(=O)OCC)cs1.
What is the InChIKey of ethyl 2-[(2R)-1-[(2R)-pentan-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is KMVGQHDUPRMTMK-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-4-7-11(3)17-9-6-8-13(17)14-16-12(10-20-14)15(18)19-5-2/h10-11,13H,4-9H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of ethyl 2-[(2R)-1-[(2R)-pentan-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2R)-1-[(2R)-pentan-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 296.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-1-[(2R)-pentan-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 124625189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).