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Tert-Butyl 2-(Hydroxymethyl)Pyrrolidine-1-Carboxylate
CAS: 170491-63-1 | C10H19NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
170491-63-1
Molecular Formula:
C10H19NO3
Molecular Mass:
201.27 g/mol
Names and Synonyms:
Tert-Butyl 2-(Hydroxymethyl)Pyrrolidine-1-Carboxylate
1-Pyrrolidinecarboxylic acid, 2-(hydroxymethyl)-, 1,1-dimethylethyl ester
N-Boc-2-hydroxymethylpyrrolidine
N-(tert-Butoxycarbonyl)pyrrolidine-2-methanol
2-Hydroxymethylpyrrolidine-1-carboxylic acid tert-butyl ester
tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
N-Boc-2-pyrrolidinemethanol
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCCC1CO
InChI:
InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h8,12H,4-7H2,1-3H3
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 | 201.27 g/mol | CAS Common Chemistry |
| 201.26599999999996 g/mol | RDKit | |
| 201.136493468 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCCC1CO | CAS Common Chemistry |
| InChI | InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h8,12H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BFFLLBPMZCIGRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| LogP | 1.3781999999999999 | RDKit |
| Molar Refractivity | 53.04780000000004 | RDKit |
