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Molecule
1-Boc-Azetidine-3-Carboxylic Acid
CAS: 142253-55-2 · C9H15NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 142253-55-2
- Molecular Formula
- C9H15NO4
- Molecular Mass
- 201.22 g/mol
Identifiers
CAS Registry Number
142253-55-2
SMILES
CC(C)(C)OC(=O)N1CC(C(=O)O)C1
InChI Key
NCADHSLPNSTDMJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-4-6(5-10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)
Names and Synonyms
- 1-Boc-Azetidine-3-Carboxylic Acid Systematic Name
- 1-tert-Butoxycarbonylazetidine-3-carboxylic acid Synonym
- 1-Boc-Azetidine-3-carboxylic acid Synonym
- 1,3-Azetidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester Synonym
- 1-(tert-Butyloxycarbonyl)azetidine-3-carboxylic acid Synonym
- N-(tert-Butoxycarbonyl)azetidine-3-carboxylic acid Synonym
- Azetidine-1,3-dicarboxylic acid mono-tert-butyl ester Synonym
- 1-[(2-Methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.22 g/mol | CAS Common Chemistry |
| 201.22199999999998 g/mol | RDKit | |
| 201.222 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(C(=O)O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-4-6(5-10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NCADHSLPNSTDMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Boc-Azetidine-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 0.9379000000000002 | RDKit |
| 0.9379 | RDKit | |
| Molar Refractivity | 48.93280000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 201.10010796 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 = 201.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H15NO4.
