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Molecule
Cyclobutanebutanamide, Β-Amino-Α-Hydroxy-, Hydrochloride (1:1)
CAS: 394735-23-0 · C8H17ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 394735-23-0
- Molecular Formula
- C8H17ClN2O2
- Molecular Mass
- 208.69 g/mol
Identifiers
CAS Registry Number
394735-23-0
SMILES
Cl.N=C(O)C(O)C(N)CC1CCC1
InChI Key
RPOOMVSVQPMDGI-UHFFFAOYSA-N
InChI
InChI=1S/C8H16N2O2.ClH/c9-6(7(11)8(10)12)4-5-2-1-3-5;/h5-7,11H,1-4,9H2,(H2,10,12);1H
Names and Synonyms
- Cyclobutanebutanamide, Β-Amino-Α-Hydroxy-, Hydrochloride (1:1) Synonym
- Cyclobutanebutanamide, β-amino-α-hydroxy-, hydrochloride (1:1) Synonym
- Cyclobutanebutanamide, β-amino-α-hydroxy-, monohydrochloride Synonym
- 3-Amino-4-cyclobutyl-2-hydroxybutanamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.69 g/mol | CAS Common Chemistry |
| 208.6889999999999 g/mol | RDKit | |
| 208.689 g/mol | RDKit | |
| 208.686 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(N)C(O)C(N)CC1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H16N2O2.ClH/c9-6(7(11)8(10)12)4-5-2-1-3-5;/h5-7,11H,1-4,9H2,(H2,10,12);1H | CAS Common Chemistry |
| InChI Key | InChIKey=RPOOMVSVQPMDGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclobutanebutanamide, β-amino-α-hydroxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 90.33 Ų | RDKit |
| LogP | 0.8218699999999998 | RDKit |
| 0.8219 | RDKit | |
| Molar Refractivity | 53.54370000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 208.097855464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 208.69 g/mol. Edit any field — others recompute live.
