tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate

C26H34N2O4 — CID 59324913

IUPACtert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(C[C@@H]2CN(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H34N2O4/c1-5-31-24(29)22-13-11-20(12-14-22)17-23-19-27(18-21-9-7-6-8-10-21)15-16-28(23)25(30)32-26(2,3)4/h6-14,23H,5,15-19H2,1-4H3/t23-/m1/s1
InChIKeyISUIZSZKKRGMOR-HSZRJFAPSA-N
MW438.57 g/mol
LogP4.53
Rot. Bonds6

About tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate

tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 59324913) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate
PubChem CID59324913
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Nametert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(C[C@@H]2CN(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H34N2O4/c1-5-31-24(29)22-13-11-20(12-14-22)17-23-19-27(18-21-9-7-6-8-10-21)15-16-28(23)25(30)32-26(2,3)4/h6-14,23H,5,15-19H2,1-4H3/t23-/m1/s1
InChIKeyISUIZSZKKRGMOR-HSZRJFAPSA-N
XLogP4.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate
CID 59324852
4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073056
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
azane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate
CID 174583000
1-[(2S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-2-sulfinic acid
CID 174582963
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
CID 97290469
tert-butyl (2S)-4-benzyl-2-(2-methoxyethyl)piperazine-1-carboxylate;piperazine
CID 67752790
tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate
CID 90376661
(2R)-4-(2,2-dimethyl-1-phenylpropyl)-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylic acid
CID 68664727

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate (CID 59324913) is tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate is CCOC(=O)c1ccc(C[C@@H]2CN(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is ISUIZSZKKRGMOR-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-5-31-24(29)22-13-11-20(12-14-22)17-23-19-27(18-21-9-7-6-8-10-21)15-16-28(23)25(30)32-26(2,3)4/h6-14,23H,5,15-19H2,1-4H3/t23-/m1/s1.
What are the key properties of tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate?
tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 59324913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).