tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate

C18H24N2O5 — CID 67312875

IUPACtert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate
SMILESCC(=O)Oc1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H24N2O5/c1-13(21)24-15-7-5-6-14(12-15)16(22)19-8-10-20(11-9-19)17(23)25-18(2,3)4/h5-7,12H,8-11H2,1-4H3
InChIKeySDVIFWWMJDXFBY-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.30
Rot. Bonds2

About tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate

tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate (PubChem CID 67312875) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate
PubChem CID67312875
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nametert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate
SMILESCC(=O)Oc1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H24N2O5/c1-13(21)24-15-7-5-6-14(12-15)16(22)19-8-10-20(11-9-19)17(23)25-18(2,3)4/h5-7,12H,8-11H2,1-4H3
InChIKeySDVIFWWMJDXFBY-UHFFFAOYSA-N
XLogP2.30
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
[3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate
CID 108533189
[3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926802
[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543185
hydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium
CID 158998587
tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate
CID 166845071
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535
[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108548117
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070
[3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926900
[3-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543502
[3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate
CID 108926732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate (CID 67312875) is tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate is CC(=O)Oc1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate?
The InChIKey is SDVIFWWMJDXFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-13(21)24-15-7-5-6-14(12-15)16(22)19-8-10-20(11-9-19)17(23)25-18(2,3)4/h5-7,12H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate?
tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 67312875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).