methyl 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate

C13H21N3O3S — CID 115424762

IUPACmethyl 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CC(O)CC2CN(C)C)sc1C
InChIInChI=1S/C13H21N3O3S/c1-8-11(12(18)19-4)14-13(20-8)16-7-10(17)5-9(16)6-15(2)3/h9-10,17H,5-7H2,1-4H3
InChIKeyCFKXLCIRVONVAD-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.74
Rot. Bonds4

About methyl 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 115424762) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is methyl 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID115424762
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Namemethyl 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CC(O)CC2CN(C)C)sc1C
InChIInChI=1S/C13H21N3O3S/c1-8-11(12(18)19-4)14-13(20-8)16-7-10(17)5-9(16)6-15(2)3/h9-10,17H,5-7H2,1-4H3
InChIKeyCFKXLCIRVONVAD-UHFFFAOYSA-N
XLogP0.74
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate (CID 115424762) is methyl 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CC(O)CC2CN(C)C)sc1C.
What is the InChIKey of methyl 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is CFKXLCIRVONVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-8-11(12(18)19-4)14-13(20-8)16-7-10(17)5-9(16)6-15(2)3/h9-10,17H,5-7H2,1-4H3.
What are the key properties of methyl 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115424762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).