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Molecule
1,2-Pyrrolidinedicarboxylic Acid, 4-Amino-, 1-(1,1-Dimethylethyl) 2-Methyl Ester, Hydrochloride (1:1), (2S,4R)-
CAS: 334999-32-5 · C11H21ClN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 334999-32-5
- Molecular Formula
- C11H21ClN2O4
- Molecular Mass
- 280.75 g/mol
Identifiers
CAS Registry Number
334999-32-5
SMILES
COC(=O)[C@@H]1C[C@@H](N)CN1C(=O)OC(C)(C)C.Cl
InChI Key
KFYCQKLSGMAVQH-WLYNEOFISA-N
InChI
InChI=1S/C11H20N2O4.ClH/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;/h7-8H,5-6,12H2,1-4H3;1H/t7-,8+;/m1./s1
Names and Synonyms
- 1,2-Pyrrolidinedicarboxylic Acid, 4-Amino-, 1-(1,1-Dimethylethyl) 2-Methyl Ester, Hydrochloride (1:1), (2S,4R)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4-amino-, 1-(1,1-dimethylethyl) 2-methyl ester, hydrochloride (1:1), (2S,4R)- Synonym
- 1-tert-Butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate hydrochloride Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4-amino-, 1-(1,1-dimethylethyl) 2-methyl ester, monohydrochloride, (2S,4R)- Synonym
- (2S,4R)-4-Amino-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid methyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.75 g/mol | CAS Common Chemistry |
| 280.75199999999995 g/mol | RDKit | |
| 280.752 g/mol | RDKit | |
| 280.749 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC(C)(C)C)N1CC(N)CC1C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C11H20N2O4.ClH/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;/h7-8H,5-6,12H2,1-4H3;1H/t7-,8+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KFYCQKLSGMAVQH-WLYNEOFISA-N | CAS Common Chemistry |
| Name | 1,2-Pyrrolidinedicarboxylic acid, 4-amino-, 1-(1,1-dimethylethyl) 2-methyl ester, hydrochloride (1:1), (2S,4R)- | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.86 Ų | RDKit |
| 81.63 Ų | chempirical lib | |
| LogP | 0.9179000000000002 | RDKit |
| 0.9179 | RDKit | |
| Molar Refractivity | 68.58440000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 280.118984832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
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MW = 280.75 g/mol. Edit any field — others recompute live.
