[(2S,4S)-4-fluoro-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone

C18H23FN2O2 — CID 110876008

IUPAC[(2S,4S)-4-fluoro-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H23FN2O2/c1-13-5-7-14(8-6-13)17(22)21-12-15(19)11-16(21)18(23)20-9-3-2-4-10-20/h5-8,15-16H,2-4,9-12H2,1H3/t15-,16-/m0/s1
InChIKeyWLVJOFRZVGDLFJ-HOTGVXAUSA-N
MW318.39 g/mol
LogP2.56
Rot. Bonds2

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

[(2S,4S)-4-fluoro-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 110876008) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone
PubChem CID110876008
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name[(2S,4S)-4-fluoro-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H23FN2O2/c1-13-5-7-14(8-6-13)17(22)21-12-15(19)11-16(21)18(23)20-9-3-2-4-10-20/h5-8,15-16H,2-4,9-12H2,1H3/t15-,16-/m0/s1
InChIKeyWLVJOFRZVGDLFJ-HOTGVXAUSA-N
XLogP2.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-4-fluoro-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone (CID 110876008) is [(2S,4S)-4-fluoro-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-4-fluoro-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone is Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCCCC2)cc1.
What is the InChIKey of [(2S,4S)-4-fluoro-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is WLVJOFRZVGDLFJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H23FN2O2/c1-13-5-7-14(8-6-13)17(22)21-12-15(19)11-16(21)18(23)20-9-3-2-4-10-20/h5-8,15-16H,2-4,9-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone?
[(2S,4S)-4-fluoro-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 318.39 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 110876008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).