(3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione

C16H21N2O2+ — CID 6923630

IUPAC(3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCCCC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H20N2O2/c19-15-11-14(17-9-5-2-6-10-17)16(20)18(15)12-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2/p+1/t14-/m0/s1
InChIKeyLFFMNEGDAQZGMW-AWEZNQCLSA-O
MW273.36 g/mol
LogP0.38
Rot. Bonds3

About (3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione

(3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione (PubChem CID 6923630) has the molecular formula C16H21N2O2+ and a molecular weight of 273.36 g/mol. Its IUPAC name is (3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
PubChem CID6923630
Molecular FormulaC16H21N2O2+
Molecular Weight273.36 g/mol
Exact Mass273.16
IUPAC Name(3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCCCC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H20N2O2/c19-15-11-14(17-9-5-2-6-10-17)16(20)18(15)12-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2/p+1/t14-/m0/s1
InChIKeyLFFMNEGDAQZGMW-AWEZNQCLSA-O
XLogP0.38
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione
CID 7126455
(3R)-1-[(4-methylphenyl)methyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 7455960
(3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2107816
(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7358149
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione
CID 7379093
1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
CID 7332528
[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]azanium
CID 7456285
(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione
CID 7392954
(3S)-1-benzyl-3-[4-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 51620013
1-benzyl-3-(cyclohexylamino)pyrrolidine-2,5-dione
CID 155114952
(3R)-1-ethyl-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7358163
(3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7241534

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione (CID 6923630) is (3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CCCCC2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione?
The InChIKey is LFFMNEGDAQZGMW-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H20N2O2/c19-15-11-14(17-9-5-2-6-10-17)16(20)18(15)12-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2/p+1/t14-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione?
(3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione has a molecular weight of 273.36 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 6923630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).