benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate

C22H24N2O6 — CID 108567593

IUPACbenzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H24N2O6/c1-2-28-22(27)30-19-10-8-18(9-11-19)20(25)23-12-14-24(15-13-23)21(26)29-16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3
InChIKeyPWHCPAZBRPWELD-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.32
Rot. Bonds5

About benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate

benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate (PubChem CID 108567593) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate
PubChem CID108567593
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Namebenzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H24N2O6/c1-2-28-22(27)30-19-10-8-18(9-11-19)20(25)23-12-14-24(15-13-23)21(26)29-16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3
InChIKeyPWHCPAZBRPWELD-UHFFFAOYSA-N
XLogP3.32
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533298
ethyl 4-[4-(phenoxymethyl)benzoyl]piperazine-1-carboxylate
CID 6457055
ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533352
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533354
ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808983
ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533307
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
ethyl 4-[4-(methoxymethyl)benzoyl]piperazine-1-carboxylate
CID 9173331
[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646
ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929644
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate (CID 108567593) is benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate is CCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate?
The InChIKey is PWHCPAZBRPWELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-2-28-22(27)30-19-10-8-18(9-11-19)20(25)23-12-14-24(15-13-23)21(26)29-16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3.
What are the key properties of benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate?
benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 108567593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).