methyl 3-[2-[(2S)-2-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate

C12H18N2O3S — CID 69335447

IUPACmethyl 3-[2-[(2S)-2-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc(N2CCC[C@@H]2OC)s1
InChIInChI=1S/C12H18N2O3S/c1-16-10-4-3-7-14(10)12-13-8-9(18-12)5-6-11(15)17-2/h8,10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyCALFCZOXZPJWJK-JTQLQIEISA-N
MW270.35 g/mol
LogP1.82
Rot. Bonds5

About methyl 3-[2-[(2S)-2-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate

methyl 3-[2-[(2S)-2-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate (PubChem CID 69335447) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 3-[2-[(2S)-2-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2S)-2-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate
PubChem CID69335447
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Namemethyl 3-[2-[(2S)-2-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc(N2CCC[C@@H]2OC)s1
InChIInChI=1S/C12H18N2O3S/c1-16-10-4-3-7-14(10)12-13-8-9(18-12)5-6-11(15)17-2/h8,10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyCALFCZOXZPJWJK-JTQLQIEISA-N
XLogP1.82
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2S)-2-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-[(2S)-2-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate (CID 69335447) is methyl 3-[2-[(2S)-2-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(2S)-2-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(2S)-2-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate is COC(=O)CCc1cnc(N2CCC[C@@H]2OC)s1.
What is the InChIKey of methyl 3-[2-[(2S)-2-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate?
The InChIKey is CALFCZOXZPJWJK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-16-10-4-3-7-14(10)12-13-8-9(18-12)5-6-11(15)17-2/h8,10H,3-7H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 3-[2-[(2S)-2-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate?
methyl 3-[2-[(2S)-2-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 270.35 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2S)-2-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 69335447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).