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Molecule
1-(1,1-Dimethylethyl) (3R)-1,3-Piperidinedicarboxylate
CAS: 163438-09-3 · C11H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 163438-09-3
- Molecular Formula
- C11H19NO4
- Molecular Mass
- 229.28 g/mol
Identifiers
CAS Registry Number
163438-09-3
SMILES
CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1
InChI Key
NXILIHONWRXHFA-MRVPVSSYSA-N
InChI
InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m1/s1
Names and Synonyms
- 1-(1,1-Dimethylethyl) (3R)-1,3-Piperidinedicarboxylate Synonym
- 1,3-Piperidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (3R)- Synonym
- 1,3-Piperidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (R)- Synonym
- 1-(1,1-Dimethylethyl) (3R)-1,3-piperidinedicarboxylate Synonym
- (R)-N-(tert-Butoxycarbonyl)nipecotic acid Synonym
- Boc (R)-nipecotic acid Synonym
- N-tert-Butoxycarbonyl-(R)-nipecotic acid Synonym
- (3R)-1-(tert-Butoxycarbonyl)-3-piperidinecarboxylic acid Synonym
- (3R)-Piperidine-1,3-dicarboxylic acid 1-tert-butyl ester Synonym
- (3R)-1-[[(1,1-Dimethylethyl)oxy]carbonyl]-3-piperidinecarboxylic acid Synonym
- (R)-N-Boc-nipecotic acid Synonym
- (R)-(-)-N-Boc-nipecotic acid Synonym
- (R)-1-(tert-Butoxycarbonyl)piperidine-3-carboxylic acid Synonym
- (R)-1-(tert-Butoxycarbonyl)piperidine-3-carboxylic acid Synonym
- (R)-N-Boc-piperidine-3-carboxylic acid Synonym
- (R)-N-(tert-Butoxycarbonyl)piperidine-3-carboxylic acid Synonym
- (R)-1-Boc-nipecotic acid Synonym
- (R)-N-Boc-piperidine-3-carboxylic acid Synonym
- (3R)-Piperidine-1,3-dicarboxylic acid 1-tert-butyl ester Synonym
- (3R)-1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid Synonym
- (3R)-1-[(tert-Butoxy)carbonyl]piperidine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.28 g/mol | CAS Common Chemistry |
| 229.27599999999995 g/mol | RDKit | |
| 229.276 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCCC(C(=O)O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NXILIHONWRXHFA-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) (3R)-1,3-piperidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 1.7181 | RDKit |
| Molar Refractivity | 58.16680000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 229.131408088 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 |
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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.
External Resources
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MW = 229.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
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(3S)-1-[(1,1-Dimethylethoxy)Carbonyl]-3-Pyrrolidineacetic Acid
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CAS 35264-09-6
