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Molecule
1-(1,1-Dimethylethyl) (2S)-4,4-Dimethyl-1,2-Pyrrolidinedicarboxylate
CAS: 1001353-87-2 · C12H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1001353-87-2
- Molecular Formula
- C12H21NO4
- Molecular Mass
- 243.30 g/mol
Identifiers
CAS Registry Number
1001353-87-2
SMILES
CC1(C)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChI Key
ACHKRIQLSCPKKK-QMMMGPOBSA-N
InChI
InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-12(4,5)6-8(13)9(14)15/h8H,6-7H2,1-5H3,(H,14,15)/t8-/m0/s1
Names and Synonyms
- 1-(1,1-Dimethylethyl) (2S)-4,4-Dimethyl-1,2-Pyrrolidinedicarboxylate Systematic Name
- 1,2-Pyrrolidinedicarboxylic acid, 4,4-dimethyl-, 1-(1,1-dimethylethyl) ester, (2S)- Synonym
- 1-(1,1-Dimethylethyl) (2S)-4,4-dimethyl-1,2-pyrrolidinedicarboxylate Synonym
- (2S)-1-[(tert-Butoxy)carbonyl]-4,4-dimethylpyrrolidine-2-carboxylic acid Synonym
- (S)-1-(tert-Butoxycarbonyl)-4,4-dimethylpyrrolidine-2-carboxylicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.30 g/mol | CAS Common Chemistry |
| 243.30299999999994 g/mol | RDKit | |
| 243.303 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(C)(C)CC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-12(4,5)6-8(13)9(14)15/h8H,6-7H2,1-5H3,(H,14,15)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ACHKRIQLSCPKKK-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) (2S)-4,4-dimethyl-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 |
| 66.61 Ų | chempirical lib | |
| LogP | 2.1066000000000003 | RDKit |
| 2.1066 | RDKit | |
| Molar Refractivity | 62.76180000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 243.147058152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 243.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H21NO4.
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1,3-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) 3-ethyl ester
CAS 170844-49-2
Cyclohexanecarboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-, (1R,3S)-rel-
CAS 222530-33-8
1,4-Piperidinedicarboxylic acid, 1-(1,1-dimethylethyl) 4-methyl ester
CAS 124443-68-1
Trans-4-[(Tert-Butoxycarbonyl)Amino]Cyclohexanecarboxylic Acid
CAS 53292-89-0
Cis-4-(Tert-Butoxycarbonylamino)Cyclohexanecarboxylic Acid
CAS 53292-90-3
