1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide

C17H20N3O5+ — CID 7333031

IUPAC1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+]([C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1
InChIInChI=1S/C17H19N3O5/c18-16(22)10-3-5-19(6-4-10)12-8-15(21)20(17(12)23)11-1-2-13-14(7-11)25-9-24-13/h1-2,7,10,12H,3-6,8-9H2,(H2,18,22)/p+1/t12-/m1/s1
InChIKeyBDVQJBIZTIQYRP-GFCCVEGCSA-O
MW346.36 g/mol
LogP-1.17
Rot. Bonds3

About 1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide

1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide (PubChem CID 7333031) has the molecular formula C17H20N3O5+ and a molecular weight of 346.36 g/mol. Its IUPAC name is 1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
PubChem CID7333031
Molecular FormulaC17H20N3O5+
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+]([C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1
InChIInChI=1S/C17H19N3O5/c18-16(22)10-3-5-19(6-4-10)12-8-15(21)20(17(12)23)11-1-2-13-14(7-11)25-9-24-13/h1-2,7,10,12H,3-6,8-9H2,(H2,18,22)/p+1/t12-/m1/s1
InChIKeyBDVQJBIZTIQYRP-GFCCVEGCSA-O
XLogP-1.17
TPSA103.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione
CID 7126872
1-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6960666
1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6923106
1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 5065824
1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6920858
(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6975790
1-[(3S)-1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6972136
1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6925117
1-[(3S)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6952991
1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6953255
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 7107910
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 6779495

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide (CID 7333031) is 1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide is NC(=O)C1CC[NH+]([C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1.
What is the InChIKey of 1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is BDVQJBIZTIQYRP-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H19N3O5/c18-16(22)10-3-5-19(6-4-10)12-8-15(21)20(17(12)23)11-1-2-13-14(7-11)25-9-24-13/h1-2,7,10,12H,3-6,8-9H2,(H2,18,22)/p+1/t12-/m1/s1.
What are the key properties of 1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide?
1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 346.36 g/mol, XLogP of -1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7333031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).