ethyl 1-[(2,5-dioxopyrrolidin-1-yl)methyl]piperidin-1-ium-4-carboxylate

C13H21N2O4+ — CID 4247912

IUPACethyl 1-[(2,5-dioxopyrrolidin-1-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CN2C(=O)CCC2=O)CC1
InChIInChI=1S/C13H20N2O4/c1-2-19-13(18)10-5-7-14(8-6-10)9-15-11(16)3-4-12(15)17/h10H,2-9H2,1H3/p+1
InChIKeyDNZPSIHFNLCTBX-UHFFFAOYSA-O
MW269.32 g/mol
LogP-1.05
Rot. Bonds4

About ethyl 1-[(2,5-dioxopyrrolidin-1-yl)methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(2,5-dioxopyrrolidin-1-yl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 4247912) has the molecular formula C13H21N2O4+ and a molecular weight of 269.32 g/mol. Its IUPAC name is ethyl 1-[(2,5-dioxopyrrolidin-1-yl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,5-dioxopyrrolidin-1-yl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID4247912
Molecular FormulaC13H21N2O4+
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Nameethyl 1-[(2,5-dioxopyrrolidin-1-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CN2C(=O)CCC2=O)CC1
InChIInChI=1S/C13H20N2O4/c1-2-19-13(18)10-5-7-14(8-6-10)9-15-11(16)3-4-12(15)17/h10H,2-9H2,1H3/p+1
InChIKeyDNZPSIHFNLCTBX-UHFFFAOYSA-O
XLogP-1.05
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,5-dioxopyrrolidin-1-yl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(2,5-dioxopyrrolidin-1-yl)methyl]piperidin-1-ium-4-carboxylate (CID 4247912) is ethyl 1-[(2,5-dioxopyrrolidin-1-yl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2,5-dioxopyrrolidin-1-yl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(2,5-dioxopyrrolidin-1-yl)methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CN2C(=O)CCC2=O)CC1.
What is the InChIKey of ethyl 1-[(2,5-dioxopyrrolidin-1-yl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is DNZPSIHFNLCTBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N2O4/c1-2-19-13(18)10-5-7-14(8-6-10)9-15-11(16)3-4-12(15)17/h10H,2-9H2,1H3/p+1.
What are the key properties of ethyl 1-[(2,5-dioxopyrrolidin-1-yl)methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(2,5-dioxopyrrolidin-1-yl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 269.32 g/mol, XLogP of -1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,5-dioxopyrrolidin-1-yl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 4247912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).