[4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

C21H26N2O5 — CID 23830943

IUPAC[4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(C(=O)CC(C)(C)C)C3CC3)C2=O)cc1
InChIInChI=1S/C21H26N2O5/c1-13(24)28-16-9-7-15(8-10-16)23-18(25)11-17(20(23)27)22(14-5-6-14)19(26)12-21(2,3)4/h7-10,14,17H,5-6,11-12H2,1-4H3
InChIKeyPSESQZXKVQNVBT-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.67
Rot. Bonds5

About [4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

[4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 23830943) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
PubChem CID23830943
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(C(=O)CC(C)(C)C)C3CC3)C2=O)cc1
InChIInChI=1S/C21H26N2O5/c1-13(24)28-16-9-7-15(8-10-16)23-18(25)11-17(20(23)27)22(14-5-6-14)19(26)12-21(2,3)4/h7-10,14,17H,5-6,11-12H2,1-4H3
InChIKeyPSESQZXKVQNVBT-UHFFFAOYSA-N
XLogP2.67
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3,3-dimethylbutanamide
CID 23830942
[4-[3-[cyclopropyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23888619
N-cycloheptyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 23802159
[4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23830853
N-cyclopropyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23942969
[4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23774444
N-tert-butyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 23743864
N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 23971066
[4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23745281
[4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23971114
[4-[3-[cyclohexanecarbonyl(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23830979
N-cyclopentyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23772971

Frequently Asked Questions

What is the IUPAC name of [4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (CID 23830943) is [4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)CC(N(C(=O)CC(C)(C)C)C3CC3)C2=O)cc1.
What is the InChIKey of [4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The InChIKey is PSESQZXKVQNVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-13(24)28-16-9-7-15(8-10-16)23-18(25)11-17(20(23)27)22(14-5-6-14)19(26)12-21(2,3)4/h7-10,14,17H,5-6,11-12H2,1-4H3.
What are the key properties of [4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
[4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 386.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 23830943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).