[4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

C24H28N2O5 — CID 23886978

IUPAC[4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(CCC3=CCCCC3)C(=O)C3CC3)C2=O)cc1
InChIInChI=1S/C24H28N2O5/c1-16(27)31-20-11-9-19(10-12-20)26-22(28)15-21(24(26)30)25(23(29)18-7-8-18)14-13-17-5-3-2-4-6-17/h5,9-12,18,21H,2-4,6-8,13-15H2,1H3
InChIKeyIALDXDPSBKXRTA-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.37
Rot. Bonds7

About [4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

[4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 23886978) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is [4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
PubChem CID23886978
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name[4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(CCC3=CCCCC3)C(=O)C3CC3)C2=O)cc1
InChIInChI=1S/C24H28N2O5/c1-16(27)31-20-11-9-19(10-12-20)26-22(28)15-21(24(26)30)25(23(29)18-7-8-18)14-13-17-5-3-2-4-6-17/h5,9-12,18,21H,2-4,6-8,13-15H2,1H3
InChIKeyIALDXDPSBKXRTA-UHFFFAOYSA-N
XLogP3.37
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetamide
CID 23859165
2-(4-chlorophenyl)-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 23802075
N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide
CID 23860842
N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23859261
[4-[3-[(2-chlorophenyl)methyl-(cyclohexanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23971070
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide
CID 23915120
N-[2-(cyclohexen-1-yl)ethyl]-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-methylbenzamide
CID 23972636
N-[2-(cyclohexen-1-yl)ethyl]-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-fluorobenzamide
CID 23888489
methyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743911
[4-[3-[cyclohexanecarbonyl(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23830979
N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 23998954
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2866607

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (CID 23886978) is [4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)CC(N(CCC3=CCCCC3)C(=O)C3CC3)C2=O)cc1.
What is the InChIKey of [4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The InChIKey is IALDXDPSBKXRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-16(27)31-20-11-9-19(10-12-20)26-22(28)15-21(24(26)30)25(23(29)18-7-8-18)14-13-17-5-3-2-4-6-17/h5,9-12,18,21H,2-4,6-8,13-15H2,1H3.
What are the key properties of [4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
[4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 424.50 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 23886978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).