methyl (3R)-3-fluoro-1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylate

C14H15FN2O2S2 — CID 97160607

IUPACmethyl (3R)-3-fluoro-1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(F)CCN(Cc2cnc(-c3cccs3)s2)C1
InChIInChI=1S/C14H15FN2O2S2/c1-19-13(18)14(15)4-5-17(9-14)8-10-7-16-12(21-10)11-3-2-6-20-11/h2-3,6-7H,4-5,8-9H2,1H3/t14-/m1/s1
InChIKeyDWQNSZFRKJOAFI-CQSZACIVSA-N
MW326.42 g/mol
LogP2.96
Rot. Bonds4

About methyl (3R)-3-fluoro-1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylate

methyl (3R)-3-fluoro-1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylate (PubChem CID 97160607) has the molecular formula C14H15FN2O2S2 and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl (3R)-3-fluoro-1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-fluoro-1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylate
PubChem CID97160607
Molecular FormulaC14H15FN2O2S2
Molecular Weight326.42 g/mol
Exact Mass326.06
IUPAC Namemethyl (3R)-3-fluoro-1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(F)CCN(Cc2cnc(-c3cccs3)s2)C1
InChIInChI=1S/C14H15FN2O2S2/c1-19-13(18)14(15)4-5-17(9-14)8-10-7-16-12(21-10)11-3-2-6-20-11/h2-3,6-7H,4-5,8-9H2,1H3/t14-/m1/s1
InChIKeyDWQNSZFRKJOAFI-CQSZACIVSA-N
XLogP2.96
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-fluoro-1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-3-fluoro-1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylate (CID 97160607) is methyl (3R)-3-fluoro-1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-3-fluoro-1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-3-fluoro-1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylate is COC(=O)[C@@]1(F)CCN(Cc2cnc(-c3cccs3)s2)C1.
What is the InChIKey of methyl (3R)-3-fluoro-1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylate?
The InChIKey is DWQNSZFRKJOAFI-CQSZACIVSA-N. The full InChI is InChI=1S/C14H15FN2O2S2/c1-19-13(18)14(15)4-5-17(9-14)8-10-7-16-12(21-10)11-3-2-6-20-11/h2-3,6-7H,4-5,8-9H2,1H3/t14-/m1/s1.
What are the key properties of methyl (3R)-3-fluoro-1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylate?
methyl (3R)-3-fluoro-1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-fluoro-1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 97160607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).