ethyl 4-[(3S)-3-(1-adamantylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

C23H28N2O4 — CID 7459837

IUPACethyl 4-[(3S)-3-(1-adamantylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H](NC34CC5CC(CC(C5)C3)C4)C2=O)cc1
InChIInChI=1S/C23H28N2O4/c1-2-29-22(28)17-3-5-18(6-4-17)25-20(26)10-19(21(25)27)24-23-11-14-7-15(12-23)9-16(8-14)13-23/h3-6,14-16,19,24H,2,7-13H2,1H3/t14?,15?,16?,19-,23?/m0/s1
InChIKeyQETXBNQYNZTDNM-HAVBXNNZSA-N
MW396.49 g/mol
LogP3.05
Rot. Bonds5

About ethyl 4-[(3S)-3-(1-adamantylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3S)-3-(1-adamantylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 7459837) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-(1-adamantylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-(1-adamantylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID7459837
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nameethyl 4-[(3S)-3-(1-adamantylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H](NC34CC5CC(CC(C5)C3)C4)C2=O)cc1
InChIInChI=1S/C23H28N2O4/c1-2-29-22(28)17-3-5-18(6-4-17)25-20(26)10-19(21(25)27)24-23-11-14-7-15(12-23)9-16(8-14)13-23/h3-6,14-16,19,24H,2,7-13H2,1H3/t14?,15?,16?,19-,23?/m0/s1
InChIKeyQETXBNQYNZTDNM-HAVBXNNZSA-N
XLogP3.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1147346
ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate
CID 2230774
ethyl 4-[(3R)-2,5-dioxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-1-yl]benzoate
CID 27356759
ethyl 4-[(3S)-2,5-dioxo-3-[(2S)-oxolan-2-yl]pyrrolidin-1-yl]benzoate
CID 672577
ethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23832454
ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2877197
(3S)-3-(1-adamantylamino)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 7182344
ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 3709959
ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
CID 4078175
ethyl 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5152610
ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98525366
ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate
CID 2732377

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-(1-adamantylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3S)-3-(1-adamantylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 7459837) is ethyl 4-[(3S)-3-(1-adamantylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3S)-3-(1-adamantylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3S)-3-(1-adamantylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@H](NC34CC5CC(CC(C5)C3)C4)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3S)-3-(1-adamantylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is QETXBNQYNZTDNM-HAVBXNNZSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-2-29-22(28)17-3-5-18(6-4-17)25-20(26)10-19(21(25)27)24-23-11-14-7-15(12-23)9-16(8-14)13-23/h3-6,14-16,19,24H,2,7-13H2,1H3/t14?,15?,16?,19-,23?/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-(1-adamantylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[(3S)-3-(1-adamantylamino)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 396.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-(1-adamantylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 7459837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).