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Molecule
L-Proline, 1,1-Dimethylethyl Ester, Hydrochloride (1:1)
CAS: 5497-76-7 · C9H18ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5497-76-7
- Molecular Formula
- C9H18ClNO2
- Molecular Mass
- 207.70 g/mol
Identifiers
CAS Registry Number
5497-76-7
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1.Cl
InChI Key
IUUYANMOEMBTBV-FJXQXJEOSA-N
InChI
InChI=1S/C9H17NO2.ClH/c1-9(2,3)12-8(11)7-5-4-6-10-7;/h7,10H,4-6H2,1-3H3;1H/t7-;/m0./s1
Names and Synonyms
- L-Proline, 1,1-Dimethylethyl Ester, Hydrochloride (1:1) Systematic Name
- L-Proline, 1,1-dimethylethyl ester, hydrochloride (1:1) Synonym
- Proline, tert-butyl ester, hydrochloride, L- Synonym
- L-Proline, 1,1-dimethylethyl ester, hydrochloride Synonym
- Proline, tert-butyl ester, hydrochloride Synonym
- tert-Butyl L-prolinate hydrochloride Synonym
- (S)-Proline tert-butyl ester hydrochloride Synonym
- L-Proline tert-butyl ester hydrochloride Synonym
- tert-Butyl (S)-pyrrolidine-2-carboxylate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.70 g/mol | CAS Common Chemistry |
| 207.70099999999996 g/mol | RDKit | |
| 207.701 g/mol | RDKit | |
| 207.698 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC(C)(C)C)C1NCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO2.ClH/c1-9(2,3)12-8(11)7-5-4-6-10-7;/h7,10H,4-6H2,1-3H3;1H/t7-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IUUYANMOEMBTBV-FJXQXJEOSA-N | CAS Common Chemistry |
| Melting Point | 109-111 °C | CAS Common Chemistry |
| Name | L-Proline, 1,1-dimethylethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 1.5018999999999998 | RDKit |
| 1.5019 | RDKit | |
| Molar Refractivity | 54.11770000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 207.102606496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 207.70 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18ClNO2.
