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Phenylmethyl 1,2-Dihydrospiro[3H-Indole-3,4′-Piperidine]-1′-Carboxylate
CAS: 167484-18-6 | C20H22N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
167484-18-6
Molecular Formula:
C20H22N2O2
Molecular Mass:
322.41 g/mol
Names and Synonyms:
Phenylmethyl 1,2-Dihydrospiro[3H-Indole-3,4′-Piperidine]-1′-Carboxylate
Spiro[3H-indole-3,4′-piperidine]-1′-carboxylic acid, 1,2-dihydro-, phenylmethyl ester
Phenylmethyl 1,2-dihydrospiro[3H-indole-3,4′-piperidine]-1′-carboxylate
1′-(Benzyloxycarbonyl)spiro(indoline-3,4′-piperidine)
1,2-Dihydrospiro[3H-indole-3,4′-piperidine]-1′-carboxylic acid phenylmethyl ester
Benzyl spiro[indoline-3,4′-piperidine]-1′-carboxylate
Identifiers:
SMILES:
O=C(OCc1ccccc1)N1CCC2(CC1)CNc1ccccc12
InChI:
InChI=1S/C20H22N2O2/c23-19(24-14-16-6-2-1-3-7-16)22-12-10-20(11-13-22)15-21-18-9-5-4-8-17(18)20/h1-9,21H,10-15H2
Key Properties
Melting Point
115-117 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 322.41 g/mol | CAS Common Chemistry |
| 322.40799999999996 g/mol | RDKit | |
| 322.168127944 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CCC3(C=4C=CC=CC4NC3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H22N2O2/c23-19(24-14-16-6-2-1-3-7-16)22-12-10-20(11-13-22)15-21-18-9-5-4-8-17(18)20/h1-9,21H,10-15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XJUPGFXGJQIYQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-117 °C | CAS Common Chemistry |
| Name | Phenylmethyl 1,2-dihydrospiro[3H-indole-3,4′-piperidine]-1′-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 3.7825000000000024 | RDKit |
| Molar Refractivity | 94.04370000000004 | RDKit |
