methyl (3R)-3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate

C13H17FN2O3S — CID 97008013

IUPACmethyl (3R)-3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(F)CCN(C(=O)NCc2sccc2C)C1
InChIInChI=1S/C13H17FN2O3S/c1-9-3-6-20-10(9)7-15-12(18)16-5-4-13(14,8-16)11(17)19-2/h3,6H,4-5,7-8H2,1-2H3,(H,15,18)/t13-/m1/s1
InChIKeyHREMRPZHDIUUPB-CYBMUJFWSA-N
MW300.35 g/mol
LogP1.85
Rot. Bonds3

About methyl (3R)-3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate

methyl (3R)-3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate (PubChem CID 97008013) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is methyl (3R)-3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate
PubChem CID97008013
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Namemethyl (3R)-3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(F)CCN(C(=O)NCc2sccc2C)C1
InChIInChI=1S/C13H17FN2O3S/c1-9-3-6-20-10(9)7-15-12(18)16-5-4-13(14,8-16)11(17)19-2/h3,6H,4-5,7-8H2,1-2H3,(H,15,18)/t13-/m1/s1
InChIKeyHREMRPZHDIUUPB-CYBMUJFWSA-N
XLogP1.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate (CID 97008013) is methyl (3R)-3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate is COC(=O)[C@@]1(F)CCN(C(=O)NCc2sccc2C)C1.
What is the InChIKey of methyl (3R)-3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The InChIKey is HREMRPZHDIUUPB-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-9-3-6-20-10(9)7-15-12(18)16-5-4-13(14,8-16)11(17)19-2/h3,6H,4-5,7-8H2,1-2H3,(H,15,18)/t13-/m1/s1.
What are the key properties of methyl (3R)-3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate?
methyl (3R)-3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate has a molecular weight of 300.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 97008013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).