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

C13H18N2O4S — CID 69335957

IUPACmethyl 3-[2-[(3S)-3-acetyloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc(N2CC[C@H](OC(C)=O)C2)s1
InChIInChI=1S/C13H18N2O4S/c1-9(16)19-10-5-6-15(8-10)13-14-7-11(20-13)3-4-12(17)18-2/h7,10H,3-6,8H2,1-2H3/t10-/m0/s1
InChIKeyQREBRUJGUCIOOG-JTQLQIEISA-N
MW298.36 g/mol
LogP1.39
Rot. Bonds5

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

methyl 3-[2-[(3S)-3-acetyloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate (PubChem CID 69335957) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 3-[2-[(3S)-3-acetyloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(3S)-3-acetyloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate
PubChem CID69335957
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 3-[2-[(3S)-3-acetyloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc(N2CC[C@H](OC(C)=O)C2)s1
InChIInChI=1S/C13H18N2O4S/c1-9(16)19-10-5-6-15(8-10)13-14-7-11(20-13)3-4-12(17)18-2/h7,10H,3-6,8H2,1-2H3/t10-/m0/s1
InChIKeyQREBRUJGUCIOOG-JTQLQIEISA-N
XLogP1.39
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[2-[(2S)-2-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate
CID 69336181
methyl 3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate
CID 69336184
2,2-Difluoro-3-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]propanoic acid
CID 165844440
3,3-Difluoro-3-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]propanoic acid
CID 165969265
tert-butyl (2S,4S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylpyrrolidine-2-carboxylate
CID 69335192
tert-butyl (2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-piperidin-1-ylpyrrolidine-2-carboxylate
CID 69335196
methyl 3-[2-[(2S)-2-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride
CID 69335446
methyl 3-[2-[(2S)-2-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate
CID 69335447
methyl 3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride
CID 69335448
methyl 3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate
CID 69335449
methyl 3-[2-[(2S)-2-acetyloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate
CID 69335955
methyl 3-[2-[(2S)-2-propan-2-yloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate;hydrochloride
CID 69336107

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(3S)-3-acetyloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-[(3S)-3-acetyloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate (CID 69335957) is methyl 3-[2-[(3S)-3-acetyloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(3S)-3-acetyloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(3S)-3-acetyloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate is COC(=O)CCc1cnc(N2CC[C@H](OC(C)=O)C2)s1.
What is the InChIKey of methyl 3-[2-[(3S)-3-acetyloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate?
The InChIKey is QREBRUJGUCIOOG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9(16)19-10-5-6-15(8-10)13-14-7-11(20-13)3-4-12(17)18-2/h7,10H,3-6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 3-[2-[(3S)-3-acetyloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate?
methyl 3-[2-[(3S)-3-acetyloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 298.36 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(3S)-3-acetyloxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 69335957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).