methyl 2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]butanoate

C13H20N2O2S — CID 116891451

IUPACmethyl 2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]butanoate
SMILESCCC(C(=O)OC)c1csc(C2CCN(C)C2)n1
InChIInChI=1S/C13H20N2O2S/c1-4-10(13(16)17-3)11-8-18-12(14-11)9-5-6-15(2)7-9/h8-10H,4-7H2,1-3H3
InChIKeyPBFICBBWGFHHHC-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.23
Rot. Bonds4

About methyl 2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]butanoate

methyl 2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]butanoate (PubChem CID 116891451) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is methyl 2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]butanoate
PubChem CID116891451
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Namemethyl 2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]butanoate
SMILESCCC(C(=O)OC)c1csc(C2CCN(C)C2)n1
InChIInChI=1S/C13H20N2O2S/c1-4-10(13(16)17-3)11-8-18-12(14-11)9-5-6-15(2)7-9/h8-10H,4-7H2,1-3H3
InChIKeyPBFICBBWGFHHHC-UHFFFAOYSA-N
XLogP2.23
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]butanoate?
The IUPAC name of methyl 2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]butanoate (CID 116891451) is methyl 2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]butanoate.
What is the SMILES notation for methyl 2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]butanoate?
The canonical SMILES for methyl 2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]butanoate is CCC(C(=O)OC)c1csc(C2CCN(C)C2)n1.
What is the InChIKey of methyl 2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]butanoate?
The InChIKey is PBFICBBWGFHHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-10(13(16)17-3)11-8-18-12(14-11)9-5-6-15(2)7-9/h8-10H,4-7H2,1-3H3.
What are the key properties of methyl 2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]butanoate?
methyl 2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]butanoate has a molecular weight of 268.38 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]butanoate is sourced from PubChem (CID 116891451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).