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2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-Piperidinyl]-1-Oxobutyl]Phenyl]-2,2-Dimethylacetic Acid Methyl Ester
CAS: 154477-55-1 | C33H39NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
154477-55-1
Molecular Formula:
C33H39NO4
Molecular Mass:
513.68 g/mol
Names and Synonyms:
2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-Piperidinyl]-1-Oxobutyl]Phenyl]-2,2-Dimethylacetic Acid Methyl Ester
Benzeneacetic acid, 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-α,α-dimethyl-, methyl ester
Methyl 4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-α,α-dimethylphenylacetate
2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid methyl ester
Methyl 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-α,α-dimethylbenzeneacetate
4-[4-(4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-α,α-dimethylbenzeneacetic acid methyl ester
Identifiers:
SMILES:
COC(=O)C(C)(C)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChI:
InChI=1S/C33H39NO4/c1-32(2,31(36)38-3)26-18-16-25(17-19-26)30(35)15-10-22-34-23-20-29(21-24-34)33(37,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29,37H,10,15,20-24H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 513.68 g/mol | CAS Common Chemistry |
| 513.6780000000002 g/mol | RDKit | |
| 513.2879087279999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(O)(C=3C=CC=CC3)C=4C=CC=CC4)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C33H39NO4/c1-32(2,31(36)38-3)26-18-16-25(17-19-26)30(35)15-10-22-34-23-20-29(21-24-34)33(37,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29,37H,10,15,20-24H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PGQMZSGBFIPEKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| LogP | 5.748200000000006 | RDKit |
| Molar Refractivity | 150.09529999999975 | RDKit |
