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1-Methyl-3-Pyrrolidinyl Α-Cyclopentyl-Α-Hydroxybenzeneacetate
CAS: 13118-11-1 | C18H25NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13118-11-1
Molecular Formula:
C18H25NO3
Molecular Mass:
303.40 g/mol
Names and Synonyms:
1-Methyl-3-Pyrrolidinyl Α-Cyclopentyl-Α-Hydroxybenzeneacetate
Benzeneacetic acid, α-cyclopentyl-α-hydroxy-, 1-methyl-3-pyrrolidinyl ester
Mandelic acid, α-cyclopentyl-, 1-methyl-3-pyrrolidinyl ester
1-Methyl-3-pyrrolidinyl α-cyclopentyl-α-hydroxybenzeneacetate
N-Methyl-3-pyrrolidinyl cyclopentylmandelate
1-Methylpyrrolidin-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
Identifiers:
SMILES:
CN1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChI:
InChI=1S/C18H25NO3/c1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14/h2-4,7-8,15-16,21H,5-6,9-13H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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 | 303.40 g/mol | CAS Common Chemistry |
| 303.40200000000016 g/mol | RDKit | |
| 303.18344366 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CN(C)CC1)C(O)(C=2C=CC=CC2)C3CCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H25NO3/c1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14/h2-4,7-8,15-16,21H,5-6,9-13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OVGMKPGXRHJNKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-3-pyrrolidinyl α-cyclopentyl-α-hydroxybenzeneacetate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| LogP | 2.3117 | RDKit |
| Molar Refractivity | 84.29080000000005 | RDKit |
