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N-Boc-3,4-Dehydro-L-Proline Methyl Ester
CAS: 74844-93-2 | C11H17NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74844-93-2
Molecular Formula:
C11H17NO4
Molecular Mass:
227.26 g/mol
Names and Synonyms:
N-Boc-3,4-Dehydro-L-Proline Methyl Ester
1H-Pyrrole-1,2-dicarboxylic acid, 2,5-dihydro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S)-
1H-Pyrrole-1,2-dicarboxylic acid, 2,5-dihydro-, 1-(1,1-dimethylethyl) 2-methyl ester, (S)-
N-Boc-3,4-dehydro-L-proline methyl ester
1-tert-Butyl 2-methyl (2S)-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
(s)-2,5-Dihydro-pyrrole-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
Identifiers:
SMILES:
COC(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h5-6,8H,7H2,1-4H3/t8-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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 | 227.26 g/mol | CAS Common Chemistry |
| 227.25999999999996 g/mol | RDKit | |
| 227.115758024 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC=CC1C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h5-6,8H,7H2,1-4H3/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YDQDZLXTPXNOKO-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | N-Boc-3,4-dehydro-L-proline methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| LogP | 1.3348999999999998 | RDKit |
| Molar Refractivity | 57.88400000000003 | RDKit |
