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Molecule
1-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-4-Piperidineacetic Acid
CAS: 180181-05-9 · C22H23NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 180181-05-9
- Molecular Formula
- C22H23NO4
- Molecular Mass
- 365.43 g/mol
Identifiers
CAS Registry Number
180181-05-9
SMILES
O=C(O)CC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChI Key
CQAGUAUKAZHOSU-UHFFFAOYSA-N
InChI
InChI=1S/C22H23NO4/c24-21(25)13-15-9-11-23(12-10-15)22(26)27-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20H,9-14H2,(H,24,25)
Names and Synonyms
- 1-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-4-Piperidineacetic Acid Synonym
- 4-Piperidineacetic acid, 1-[(9H-fluoren-9-ylmethoxy)carbonyl]- Synonym
- 1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-piperidineacetic acid Synonym
- N-Fmoc-4-piperidineacetic acid Synonym
- 1-Fmoc-4-(carboxymethyl)piperidine Synonym
- 2-[1-[(9H-Fluoren-9-ylmethoxy)carbonyl]piperidin-4-yl]acetic acid Synonym
- 2-[1-(9H-Fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]acetic acid Synonym
- 2-(1-[[(9H-Fluoren-9-yl)methoxy]carbonyl]piperidin-4-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.43 g/mol | CAS Common Chemistry |
| 365.4290000000002 g/mol | RDKit | |
| 365.429 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1CCN(C(=O)OCC2C=3C=CC=CC3C=4C=CC=CC42)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H23NO4/c24-21(25)13-15-9-11-23(12-10-15)22(26)27-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20H,9-14H2,(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=CQAGUAUKAZHOSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-piperidineacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| 66.61 Ų | chempirical lib | |
| LogP | 4.122200000000004 | RDKit |
| 4.1222 | RDKit | |
| Molar Refractivity | 101.61880000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 365.162708216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 365.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H23NO4.
