(3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione

C16H26N3O3+ — CID 7326041

IUPAC(3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@H]([NH+]2CCC(C(=O)N3CCCC3)CC2)C1=O
InChIInChI=1S/C16H25N3O3/c1-2-19-14(20)11-13(16(19)22)17-9-5-12(6-10-17)15(21)18-7-3-4-8-18/h12-13H,2-11H2,1H3/p+1/t13-/m0/s1
InChIKeySMDNRKXPRLYYEM-ZDUSSCGKSA-O
MW308.40 g/mol
LogP-0.95
Rot. Bonds3

About (3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione

(3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 7326041) has the molecular formula C16H26N3O3+ and a molecular weight of 308.40 g/mol. Its IUPAC name is (3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID7326041
Molecular FormulaC16H26N3O3+
Molecular Weight308.40 g/mol
Exact Mass308.20
IUPAC Name(3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@H]([NH+]2CCC(C(=O)N3CCCC3)CC2)C1=O
InChIInChI=1S/C16H25N3O3/c1-2-19-14(20)11-13(16(19)22)17-9-5-12(6-10-17)15(21)18-7-3-4-8-18/h12-13H,2-11H2,1H3/p+1/t13-/m0/s1
InChIKeySMDNRKXPRLYYEM-ZDUSSCGKSA-O
XLogP-0.95
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6945864
(3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione
CID 7126455
(3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7323394
(3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7357558
(3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7326000
(3R)-1-(5-methyl-1,2-oxazol-3-yl)-3-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978395
cyclohexyl-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7371550
1-ethyl-3-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]pyrrolidine-2,5-dione
CID 60934113
cycloheptyl(pyrrolidin-1-yl)methanone
CID 62778687
cyclohexyl(piperidin-1-yl)methanone
CID 12760854
1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 113003020
but-2-yne;cyclopropyl(pyrrolidin-1-yl)methanone
CID 170583194

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 7326041) is (3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione is CCN1C(=O)C[C@H]([NH+]2CCC(C(=O)N3CCCC3)CC2)C1=O.
What is the InChIKey of (3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is SMDNRKXPRLYYEM-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H25N3O3/c1-2-19-14(20)11-13(16(19)22)17-9-5-12(6-10-17)15(21)18-7-3-4-8-18/h12-13H,2-11H2,1H3/p+1/t13-/m0/s1.
What are the key properties of (3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 308.40 g/mol, XLogP of -0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7326041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).