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Molecule
N-Boc-3,4-Dehydro-L-Proline Methyl Ester
CAS: 74844-93-2 · C11H17NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74844-93-2
- Molecular Formula
- C11H17NO4
- Molecular Mass
- 227.26 g/mol
Identifiers
CAS Registry Number
74844-93-2
SMILES
COC(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChI Key
YDQDZLXTPXNOKO-QMMMGPOBSA-N
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
Names and Synonyms
- N-Boc-3,4-Dehydro-L-Proline Methyl Ester Systematic Name
- 1H-Pyrrole-1,2-dicarboxylic acid, 2,5-dihydro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S)- Synonym
- 1H-Pyrrole-1,2-dicarboxylic acid, 2,5-dihydro-, 1-(1,1-dimethylethyl) 2-methyl ester, (S)- Synonym
- N-Boc-3,4-dehydro-L-proline methyl ester Synonym
- 1-tert-Butyl 2-methyl (2S)-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate Synonym
- (s)-2,5-Dihydro-pyrrole-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.26 g/mol | CAS Common Chemistry |
| 227.25999999999996 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 |
| 55.61 Ų | chempirical lib | |
| LogP | 1.3348999999999998 | RDKit |
| 1.3349 | RDKit | |
| Molar Refractivity | 57.88400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 227.115758024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 227.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H17NO4.
