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Molecule
1-(1,1-Dimethylethyl) 3-Ethyl 1,3-Pyrrolidinedicarboxylate
CAS: 170844-49-2 · C12H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 170844-49-2
- Molecular Formula
- C12H21NO4
- Molecular Mass
- 243.30 g/mol
Identifiers
CAS Registry Number
170844-49-2
SMILES
CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChI Key
PKDQVUYUWUHNMG-UHFFFAOYSA-N
InChI
InChI=1S/C12H21NO4/c1-5-16-10(14)9-6-7-13(8-9)11(15)17-12(2,3)4/h9H,5-8H2,1-4H3
Names and Synonyms
- 1-(1,1-Dimethylethyl) 3-Ethyl 1,3-Pyrrolidinedicarboxylate Systematic Name
- 1,3-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) 3-ethyl ester Synonym
- 1-(1,1-Dimethylethyl) 3-ethyl 1,3-pyrrolidinedicarboxylate Synonym
- 1-O-tert-Butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate 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)N1CCC(C(=O)OCC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H21NO4/c1-5-16-10(14)9-6-7-13(8-9)11(15)17-12(2,3)4/h9H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PKDQVUYUWUHNMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 3-ethyl 1,3-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| 55.61 Ų | chempirical lib | |
| LogP | 1.8064999999999998 | RDKit |
| 1.8065 | RDKit | |
| Molar Refractivity | 62.54700000000004 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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2
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.
External Resources
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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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Cyclohexanecarboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-, (1R,3S)-rel-
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1,4-Piperidinedicarboxylic acid, 1-(1,1-dimethylethyl) 4-methyl ester
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Trans-4-[(Tert-Butoxycarbonyl)Amino]Cyclohexanecarboxylic Acid
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Cis-4-(Tert-Butoxycarbonylamino)Cyclohexanecarboxylic Acid
CAS 53292-90-3
