[(2S,4S)-4-fluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone

C16H21FN2O2S — CID 110875928

IUPAC[(2S,4S)-4-fluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESCc1ccsc1C(=O)N1C[C@@H](F)C[C@H]1C(=O)N1CCCCC1
InChIInChI=1S/C16H21FN2O2S/c1-11-5-8-22-14(11)16(21)19-10-12(17)9-13(19)15(20)18-6-3-2-4-7-18/h5,8,12-13H,2-4,6-7,9-10H2,1H3/t12-,13-/m0/s1
InChIKeyBFSITFKHVXIQMU-STQMWFEESA-N
MW324.42 g/mol
LogP2.62
Rot. Bonds2

About [(2S,4S)-4-fluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone

[(2S,4S)-4-fluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 110875928) has the molecular formula C16H21FN2O2S and a molecular weight of 324.42 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone
PubChem CID110875928
Molecular FormulaC16H21FN2O2S
Molecular Weight324.42 g/mol
Exact Mass324.13
IUPAC Name[(2S,4S)-4-fluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESCc1ccsc1C(=O)N1C[C@@H](F)C[C@H]1C(=O)N1CCCCC1
InChIInChI=1S/C16H21FN2O2S/c1-11-5-8-22-14(11)16(21)19-10-12(17)9-13(19)15(20)18-6-3-2-4-7-18/h5,8,12-13H,2-4,6-7,9-10H2,1H3/t12-,13-/m0/s1
InChIKeyBFSITFKHVXIQMU-STQMWFEESA-N
XLogP2.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-4-fluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone (CID 110875928) is [(2S,4S)-4-fluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-4-fluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone is Cc1ccsc1C(=O)N1C[C@@H](F)C[C@H]1C(=O)N1CCCCC1.
What is the InChIKey of [(2S,4S)-4-fluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is BFSITFKHVXIQMU-STQMWFEESA-N. The full InChI is InChI=1S/C16H21FN2O2S/c1-11-5-8-22-14(11)16(21)19-10-12(17)9-13(19)15(20)18-6-3-2-4-7-18/h5,8,12-13H,2-4,6-7,9-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone?
[(2S,4S)-4-fluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 324.42 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 110875928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).