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1-(1,1-Dimethylethyl) (3R)-1,3-Pyrrolidinedicarboxylate
CAS: 72925-16-7 | C10H17NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72925-16-7
Molecular Formula:
C10H17NO4
Molecular Mass:
215.25 g/mol
Names and Synonyms:
1-(1,1-Dimethylethyl) (3R)-1,3-Pyrrolidinedicarboxylate
1,3-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (3R)-
1,3-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (R)-
1-(1,1-Dimethylethyl) (3R)-1,3-pyrrolidinedicarboxylate
(3R)-1-(tert-Butoxycarbonyl)-3-pyrrolidinecarboxylic acid
(R)-1-(tert-Butoxycarbonyl)pyrrolidine-3-carboxylic acid
(3R)-1-[[(1,1-Dimethylethyl)oxy]carbonyl]-3-pyrrolidinecarboxylic acid
(R)-1-(tert-Butoxycarbonyl)pyrrolidine-3-carboxylic acid
(3R)-1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
(3R)-1-tert-Butoxycarbonylpyrrolidine-3-carboxylic acid
(R)-1-Boc-pyrrolidine-3-carboxylic Acid
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)C1
InChI:
InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1
Key Properties
Melting Point
139-141 °C
CAS Common Chemistry
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 | 215.25 g/mol | CAS Common Chemistry |
| 215.24899999999997 g/mol | RDKit | |
| 215.115758024 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC(C(=O)O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HRMRQBJUFWFQLX-SSDOTTSWSA-N | CAS Common Chemistry |
| Melting Point | 139-141 °C | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) (3R)-1,3-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| LogP | 1.328 | RDKit |
| Molar Refractivity | 53.54980000000003 | RDKit |
