methyl 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate

C13H18F2N2O2S — CID 170950818

IUPACmethyl 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C[C@@H]2CCN(CCC(F)F)C2)s1
InChIInChI=1S/C13H18F2N2O2S/c1-19-13(18)10-7-16-12(20-10)6-9-2-4-17(8-9)5-3-11(14)15/h7,9,11H,2-6,8H2,1H3/t9-/m0/s1
InChIKeyZRKRUGZPZLRTQM-VIFPVBQESA-N
MW304.36 g/mol
LogP2.45
Rot. Bonds6

About methyl 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate

methyl 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate (PubChem CID 170950818) has the molecular formula C13H18F2N2O2S and a molecular weight of 304.36 g/mol. Its IUPAC name is methyl 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
PubChem CID170950818
Molecular FormulaC13H18F2N2O2S
Molecular Weight304.36 g/mol
Exact Mass304.11
IUPAC Namemethyl 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C[C@@H]2CCN(CCC(F)F)C2)s1
InChIInChI=1S/C13H18F2N2O2S/c1-19-13(18)10-7-16-12(20-10)6-9-2-4-17(8-9)5-3-11(14)15/h7,9,11H,2-6,8H2,1H3/t9-/m0/s1
InChIKeyZRKRUGZPZLRTQM-VIFPVBQESA-N
XLogP2.45
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate (CID 170950818) is methyl 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(C[C@@H]2CCN(CCC(F)F)C2)s1.
What is the InChIKey of methyl 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate?
The InChIKey is ZRKRUGZPZLRTQM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18F2N2O2S/c1-19-13(18)10-7-16-12(20-10)6-9-2-4-17(8-9)5-3-11(14)15/h7,9,11H,2-6,8H2,1H3/t9-/m0/s1.
What are the key properties of methyl 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate?
methyl 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate has a molecular weight of 304.36 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 170950818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).