methyl 2-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate

C13H19FN2O2S — CID 170950912

IUPACmethyl 2-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C[C@H]2CCN(CCCF)C2)s1
InChIInChI=1S/C13H19FN2O2S/c1-18-13(17)11-8-15-12(19-11)7-10-3-6-16(9-10)5-2-4-14/h8,10H,2-7,9H2,1H3/t10-/m1/s1
InChIKeyBRKPYHQMNFJNQK-SNVBAGLBSA-N
MW286.37 g/mol
LogP2.15
Rot. Bonds6

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

methyl 2-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate (PubChem CID 170950912) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl 2-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
PubChem CID170950912
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Namemethyl 2-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C[C@H]2CCN(CCCF)C2)s1
InChIInChI=1S/C13H19FN2O2S/c1-18-13(17)11-8-15-12(19-11)7-10-3-6-16(9-10)5-2-4-14/h8,10H,2-7,9H2,1H3/t10-/m1/s1
InChIKeyBRKPYHQMNFJNQK-SNVBAGLBSA-N
XLogP2.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-(piperidin-4-yl)-1,3-thiazole-5-carboxylate hydrochloride
CID 126820113
Methyl 2-(piperidin-4-yl)-1,3-thiazole-5-carboxylate
CID 59679270
Ethyl 2-(fluoromethyl)-1,3-thiazole-5-carboxylate
CID 158423307
methyl 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
CID 170950818
Methyl 2-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
CID 170950840
methyl 2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
CID 170950843
2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde
CID 170950881
2-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde
CID 170950955
Ethyl 2-[cyclopropyl(difluoro)methyl]-1,3-thiazole-5-carboxylate
CID 171808287
Ethyl 2-[(2,2-difluorocyclopropyl)methyl]-1,3-thiazole-5-carboxylate
CID 171808375
[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]methyl 2-methyl-1,3-thiazole-5-carboxylate
CID 72002241
Methyl 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylate
CID 80572644

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate (CID 170950912) is methyl 2-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(C[C@H]2CCN(CCCF)C2)s1.
What is the InChIKey of methyl 2-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate?
The InChIKey is BRKPYHQMNFJNQK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-18-13(17)11-8-15-12(19-11)7-10-3-6-16(9-10)5-2-4-14/h8,10H,2-7,9H2,1H3/t10-/m1/s1.
What are the key properties of methyl 2-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate?
methyl 2-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 170950912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).