[3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate

C23H31N3O5 — CID 108927107

IUPAC[3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCC2CCN(C(=O)C3CC(=O)N(C(C)C)C3)CC2)c1
InChIInChI=1S/C23H31N3O5/c1-15(2)26-14-19(12-21(26)28)23(30)25-9-7-17(8-10-25)13-24-22(29)18-5-4-6-20(11-18)31-16(3)27/h4-6,11,15,17,19H,7-10,12-14H2,1-3H3,(H,24,29)
InChIKeyXFTJGJKQVGAUEF-UHFFFAOYSA-N
MW429.52 g/mol
LogP1.84
Rot. Bonds6

About [3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate

[3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate (PubChem CID 108927107) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is [3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
PubChem CID108927107
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name[3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCC2CCN(C(=O)C3CC(=O)N(C(C)C)C3)CC2)c1
InChIInChI=1S/C23H31N3O5/c1-15(2)26-14-19(12-21(26)28)23(30)25-9-7-17(8-10-25)13-24-22(29)18-5-4-6-20(11-18)31-16(3)27/h4-6,11,15,17,19H,7-10,12-14H2,1-3H3,(H,24,29)
InChIKeyXFTJGJKQVGAUEF-UHFFFAOYSA-N
XLogP1.84
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methyl]benzamide
CID 108935278
[3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927383
[3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929042
[3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927074
[3-[[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927073
[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927052
[3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927377
[3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927152
[3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926829
[3-[[1-(2-methoxybenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927015
N-[(1-acetylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 110736146
[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927242

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate (CID 108927107) is [3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCC2CCN(C(=O)C3CC(=O)N(C(C)C)C3)CC2)c1.
What is the InChIKey of [3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
The InChIKey is XFTJGJKQVGAUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-15(2)26-14-19(12-21(26)28)23(30)25-9-7-17(8-10-25)13-24-22(29)18-5-4-6-20(11-18)31-16(3)27/h4-6,11,15,17,19H,7-10,12-14H2,1-3H3,(H,24,29).
What are the key properties of [3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
[3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate has a molecular weight of 429.52 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108927107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).