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Molecule
D-Fmoc-Pipecolic Acid
CAS: 101555-63-9 · C21H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101555-63-9
- Molecular Formula
- C21H21NO4
- Molecular Mass
- 351.40 g/mol
Identifiers
CAS Registry Number
101555-63-9
SMILES
O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChI Key
CKLAZLINARHOTG-LJQANCHMSA-N
InChI
InChI=1S/C21H21NO4/c23-20(24)19-11-5-6-12-22(19)21(25)26-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18-19H,5-6,11-13H2,(H,23,24)/t19-/m1/s1
Names and Synonyms
- D-Fmoc-Pipecolic Acid Synonym
- 1,2-Piperidinedicarboxylic acid, 1-(9H-fluoren-9-ylmethyl) ester, (2R)- Synonym
- 1,2-Piperidinedicarboxylic acid, 1-(9H-fluoren-9-ylmethyl) ester, (R)- Synonym
- D-Fmoc-pipecolic acid Synonym
- (2R)-1-[[(9H-Fluoren-9-yl)methoxy]carbonyl]piperidine-2-carboxylic acid Synonym
- (2R)-1-[(9H-Fluoren-9-ylmethoxy)carbonyl]piperidine-2-carboxylic acid Synonym
- (2R)-1-[[(9H-Fluoren-9-yl)methoxy]carbonyl]piperidine-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 351.40 g/mol | CAS Common Chemistry |
| 351.4020000000001 g/mol | RDKit | |
| 351.402 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C(=O)OCC2C=3C=CC=CC3C=4C=CC=CC42)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21NO4/c23-20(24)19-11-5-6-12-22(19)21(25)26-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18-19H,5-6,11-13H2,(H,23,24)/t19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CKLAZLINARHOTG-LJQANCHMSA-N | CAS Common Chemistry |
| Name | D-Fmoc-pipecolic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| 66.61 Ų | chempirical lib | |
| LogP | 3.8746000000000036 | RDKit |
| 3.8746 | RDKit | |
| Molar Refractivity | 97.04980000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 351.147058152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 = 351.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H21NO4.
