ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate

C19H25N2O4+ — CID 7323104

IUPACethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)C[C@@H]([NH+]3CCCCC3)C2=O)cc1
InChIInChI=1S/C19H24N2O4/c1-2-25-18(23)12-14-6-8-15(9-7-14)21-17(22)13-16(19(21)24)20-10-4-3-5-11-20/h6-9,16H,2-5,10-13H2,1H3/p+1/t16-/m1/s1
InChIKeyFHNNEVDMADQLDS-MRXNPFEDSA-O
MW345.42 g/mol
LogP0.49
Rot. Bonds5

About ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate

ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate (PubChem CID 7323104) has the molecular formula C19H25N2O4+ and a molecular weight of 345.42 g/mol. Its IUPAC name is ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate
PubChem CID7323104
Molecular FormulaC19H25N2O4+
Molecular Weight345.42 g/mol
Exact Mass345.18
IUPAC Nameethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)C[C@@H]([NH+]3CCCCC3)C2=O)cc1
InChIInChI=1S/C19H24N2O4/c1-2-25-18(23)12-14-6-8-15(9-7-14)21-17(22)13-16(19(21)24)20-10-4-3-5-11-20/h6-9,16H,2-5,10-13H2,1H3/p+1/t16-/m1/s1
InChIKeyFHNNEVDMADQLDS-MRXNPFEDSA-O
XLogP0.49
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 7323101
ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
CID 4078175
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
ethyl 4-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
CID 2242231
N-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetamide
CID 6923629
(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6960770
ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6967905
ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6594699
ethyl (3R)-1-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]piperidin-1-ium-3-carboxylate
CID 7236642
3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 4184963
(3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 2242263

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate (CID 7323104) is ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)C[C@@H]([NH+]3CCCCC3)C2=O)cc1.
What is the InChIKey of ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate?
The InChIKey is FHNNEVDMADQLDS-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H24N2O4/c1-2-25-18(23)12-14-6-8-15(9-7-14)21-17(22)13-16(19(21)24)20-10-4-3-5-11-20/h6-9,16H,2-5,10-13H2,1H3/p+1/t16-/m1/s1.
What are the key properties of ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate?
ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate has a molecular weight of 345.42 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 7323104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).