ethyl 2-benzyl-5-(2-methylpropyl)-3,6-dioxo-4-phenylmethoxypiperazine-2-carboxylate

C25H30N2O5 — CID 19969576

IUPACethyl 2-benzyl-5-(2-methylpropyl)-3,6-dioxo-4-phenylmethoxypiperazine-2-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)NC(=O)C(CC(C)C)N(OCc2ccccc2)C1=O
InChIInChI=1S/C25H30N2O5/c1-4-31-24(30)25(16-19-11-7-5-8-12-19)23(29)27(21(15-18(2)3)22(28)26-25)32-17-20-13-9-6-10-14-20/h5-14,18,21H,4,15-17H2,1-3H3,(H,26,28)
InChIKeyYOSZKYQPEONZLY-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.04
Rot. Bonds9

About ethyl 2-benzyl-5-(2-methylpropyl)-3,6-dioxo-4-phenylmethoxypiperazine-2-carboxylate

ethyl 2-benzyl-5-(2-methylpropyl)-3,6-dioxo-4-phenylmethoxypiperazine-2-carboxylate (PubChem CID 19969576) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is ethyl 2-benzyl-5-(2-methylpropyl)-3,6-dioxo-4-phenylmethoxypiperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-5-(2-methylpropyl)-3,6-dioxo-4-phenylmethoxypiperazine-2-carboxylate
PubChem CID19969576
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Nameethyl 2-benzyl-5-(2-methylpropyl)-3,6-dioxo-4-phenylmethoxypiperazine-2-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)NC(=O)C(CC(C)C)N(OCc2ccccc2)C1=O
InChIInChI=1S/C25H30N2O5/c1-4-31-24(30)25(16-19-11-7-5-8-12-19)23(29)27(21(15-18(2)3)22(28)26-25)32-17-20-13-9-6-10-14-20/h5-14,18,21H,4,15-17H2,1-3H3,(H,26,28)
InChIKeyYOSZKYQPEONZLY-UHFFFAOYSA-N
XLogP3.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-benzyl-5-(2-methylpropyl)-3,6-dioxo-4-phenylmethoxypiperazine-2-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

(4R,5S)-5-methyl-4-(2-methylpropyl)-3-phenylmethoxy-1,3-oxazolidin-2-one
CID 131848700
benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol
CID 159024210
ethyl (2S)-2-(phenylmethoxyamino)propanoate
CID 100999718
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
benzyl (5R)-5-(2-methylpropyl)-3-oxo-1,2-oxazolidine-2-carboxylate
CID 11208179
benzyl (4S,5S)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 70040836
benzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate
CID 11596001
1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate
CID 97103556
diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
CID 134349322
3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate
CID 57155187
ethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 134952666
benzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 70044058

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-5-(2-methylpropyl)-3,6-dioxo-4-phenylmethoxypiperazine-2-carboxylate?
The IUPAC name of ethyl 2-benzyl-5-(2-methylpropyl)-3,6-dioxo-4-phenylmethoxypiperazine-2-carboxylate (CID 19969576) is ethyl 2-benzyl-5-(2-methylpropyl)-3,6-dioxo-4-phenylmethoxypiperazine-2-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-5-(2-methylpropyl)-3,6-dioxo-4-phenylmethoxypiperazine-2-carboxylate?
The canonical SMILES for ethyl 2-benzyl-5-(2-methylpropyl)-3,6-dioxo-4-phenylmethoxypiperazine-2-carboxylate is CCOC(=O)C1(Cc2ccccc2)NC(=O)C(CC(C)C)N(OCc2ccccc2)C1=O.
What is the InChIKey of ethyl 2-benzyl-5-(2-methylpropyl)-3,6-dioxo-4-phenylmethoxypiperazine-2-carboxylate?
The InChIKey is YOSZKYQPEONZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-4-31-24(30)25(16-19-11-7-5-8-12-19)23(29)27(21(15-18(2)3)22(28)26-25)32-17-20-13-9-6-10-14-20/h5-14,18,21H,4,15-17H2,1-3H3,(H,26,28).
What are the key properties of ethyl 2-benzyl-5-(2-methylpropyl)-3,6-dioxo-4-phenylmethoxypiperazine-2-carboxylate?
ethyl 2-benzyl-5-(2-methylpropyl)-3,6-dioxo-4-phenylmethoxypiperazine-2-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-5-(2-methylpropyl)-3,6-dioxo-4-phenylmethoxypiperazine-2-carboxylate is sourced from PubChem (CID 19969576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).