(2R)-4-(2,2-dimethyl-1-phenylpropyl)-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylic acid

C26H34N2O4 — CID 68664727

IUPAC(2R)-4-(2,2-dimethyl-1-phenylpropyl)-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(C[C@@H]2CN(C(c3ccccc3)C(C)(C)C)CCN2C(=O)O)cc1
InChIInChI=1S/C26H34N2O4/c1-5-32-24(29)21-13-11-19(12-14-21)17-22-18-27(15-16-28(22)25(30)31)23(26(2,3)4)20-9-7-6-8-10-20/h6-14,22-23H,5,15-18H2,1-4H3,(H,30,31)/t22-,23?/m1/s1
InChIKeyHBZSXHACWPVTEY-WTQRLHSKSA-N
MW438.57 g/mol
LogP4.86
Rot. Bonds6

About (2R)-4-(2,2-dimethyl-1-phenylpropyl)-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylic acid

(2R)-4-(2,2-dimethyl-1-phenylpropyl)-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylic acid (PubChem CID 68664727) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is (2R)-4-(2,2-dimethyl-1-phenylpropyl)-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-(2,2-dimethyl-1-phenylpropyl)-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylic acid
PubChem CID68664727
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name(2R)-4-(2,2-dimethyl-1-phenylpropyl)-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(C[C@@H]2CN(C(c3ccccc3)C(C)(C)C)CCN2C(=O)O)cc1
InChIInChI=1S/C26H34N2O4/c1-5-32-24(29)21-13-11-19(12-14-21)17-22-18-27(15-16-28(22)25(30)31)23(26(2,3)4)20-9-7-6-8-10-20/h6-14,22-23H,5,15-18H2,1-4H3,(H,30,31)/t22-,23?/m1/s1
InChIKeyHBZSXHACWPVTEY-WTQRLHSKSA-N
XLogP4.86
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(2,2-dimethyl-1-phenylpropyl)-2-(2-oxoethyl)piperazine-1-carboxylic acid
CID 87323947
tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 59324913
tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate
CID 90376661
2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid
CID 177187775
ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
CID 58417508
ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
4-[amino(phenyl)methyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 175741805
ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate
CID 11989461
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
CID 158970570
CID 158970570
(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium
CID 4073110
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,2-dimethyl-1-phenylpropyl)-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of (2R)-4-(2,2-dimethyl-1-phenylpropyl)-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylic acid (CID 68664727) is (2R)-4-(2,2-dimethyl-1-phenylpropyl)-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-4-(2,2-dimethyl-1-phenylpropyl)-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for (2R)-4-(2,2-dimethyl-1-phenylpropyl)-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylic acid is CCOC(=O)c1ccc(C[C@@H]2CN(C(c3ccccc3)C(C)(C)C)CCN2C(=O)O)cc1.
What is the InChIKey of (2R)-4-(2,2-dimethyl-1-phenylpropyl)-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylic acid?
The InChIKey is HBZSXHACWPVTEY-WTQRLHSKSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-5-32-24(29)21-13-11-19(12-14-21)17-22-18-27(15-16-28(22)25(30)31)23(26(2,3)4)20-9-7-6-8-10-20/h6-14,22-23H,5,15-18H2,1-4H3,(H,30,31)/t22-,23?/m1/s1.
What are the key properties of (2R)-4-(2,2-dimethyl-1-phenylpropyl)-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylic acid?
(2R)-4-(2,2-dimethyl-1-phenylpropyl)-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylic acid has a molecular weight of 438.57 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,2-dimethyl-1-phenylpropyl)-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68664727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).