3-[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

C18H21FN2O5 — CID 10155662

IUPAC3-[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)[C@@H]1CCCCN1C(=O)c1ccccc1)C(=O)CF
InChIInChI=1S/C18H21FN2O5/c19-11-15(22)13(10-16(23)24)20-17(25)14-8-4-5-9-21(14)18(26)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,20,25)(H,23,24)/t13?,14-/m0/s1
InChIKeyVRCKJTZISAITNN-KZUDCZAMSA-N
MW364.37 g/mol
LogP1.18
Rot. Bonds7

About 3-[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 10155662) has the molecular formula C18H21FN2O5 and a molecular weight of 364.37 g/mol. Its IUPAC name is 3-[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID10155662
Molecular FormulaC18H21FN2O5
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name3-[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)[C@@H]1CCCCN1C(=O)c1ccccc1)C(=O)CF
InChIInChI=1S/C18H21FN2O5/c19-11-15(22)13(10-16(23)24)20-17(25)14-8-4-5-9-21(14)18(26)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,20,25)(H,23,24)/t13?,14-/m0/s1
InChIKeyVRCKJTZISAITNN-KZUDCZAMSA-N
XLogP1.18
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (CID 10155662) is 3-[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is O=C(O)CC(NC(=O)[C@@H]1CCCCN1C(=O)c1ccccc1)C(=O)CF.
What is the InChIKey of 3-[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is VRCKJTZISAITNN-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H21FN2O5/c19-11-15(22)13(10-16(23)24)20-17(25)14-8-4-5-9-21(14)18(26)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,20,25)(H,23,24)/t13?,14-/m0/s1.
What are the key properties of 3-[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 364.37 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 10155662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).