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Molecule
1-(9H-Fluoren-9-Ylmethyl) 1,3-Azetidinedicarboxylate
CAS: 193693-64-0 · C19H17NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 193693-64-0
- Molecular Formula
- C19H17NO4
- Molecular Mass
- 323.35 g/mol
Identifiers
CAS Registry Number
193693-64-0
SMILES
O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChI Key
QDEJCUHGSHSYQH-UHFFFAOYSA-N
InChI
InChI=1S/C19H17NO4/c21-18(22)12-9-20(10-12)19(23)24-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17H,9-11H2,(H,21,22)
Names and Synonyms
- 1-(9H-Fluoren-9-Ylmethyl) 1,3-Azetidinedicarboxylate Systematic Name
- 1,3-Azetidinedicarboxylic acid, 1-(9H-fluoren-9-ylmethyl) ester Synonym
- 1-(9H-Fluoren-9-ylmethyl) 1,3-azetidinedicarboxylate Synonym
- 1-Fmoc-Azetidine-3-carboxylicacid Synonym
- 1-[[(9H-Fluoren-9-yl)methoxy]carbonyl]azetidine-3-carboxylic acid Synonym
- 1-Fmoc-Azetidine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.35 g/mol | CAS Common Chemistry |
| 323.34800000000007 g/mol | RDKit | |
| 323.348 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CN(C(=O)OCC2C=3C=CC=CC3C=4C=CC=CC42)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H17NO4/c21-18(22)12-9-20(10-12)19(23)24-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17H,9-11H2,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=QDEJCUHGSHSYQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(9H-Fluoren-9-ylmethyl) 1,3-azetidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 24 | 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 | 2.951900000000002 | RDKit |
| 2.9519 | RDKit | |
| Molar Refractivity | 87.76780000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 323.115758024 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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| 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 = 323.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H17NO4.
