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Molecule
Carbamic Acid, N-[(7S)-5-(Phenylmethyl)-5-Azaspiro[2.4]Hept-7-Yl]-, 1,1-Dimethylethyl Ester
CAS: 144282-37-1 · C18H26N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 144282-37-1
- Molecular Formula
- C18H26N2O2
- Molecular Mass
- 302.42 g/mol
Identifiers
CAS Registry Number
144282-37-1
SMILES
CC(C)(C)OC(O)=N[C@@H]1CN(Cc2ccccc2)CC12CC2
InChI Key
UCBLMUMETZZNIZ-OAHLLOKOSA-N
InChI
InChI=1S/C18H26N2O2/c1-17(2,3)22-16(21)19-15-12-20(13-18(15)9-10-18)11-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,19,21)/t15-/m1/s1
Names and Synonyms
- Carbamic Acid, N-[(7S)-5-(Phenylmethyl)-5-Azaspiro[2.4]Hept-7-Yl]-, 1,1-Dimethylethyl Ester Systematic Name
- Carbamic acid, N-[(7S)-5-(phenylmethyl)-5-azaspiro[2.4]hept-7-yl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, [5-(phenylmethyl)-5-azaspiro[2.4]hept-7-yl]-, 1,1-dimethylethyl ester, (S)- Synonym
- Carbamic acid, [(7S)-5-(phenylmethyl)-5-azaspiro[2.4]hept-7-yl]-, 1,1-dimethylethyl ester Synonym
- 5-Azaspiro[2.4]heptane, carbamic acid deriv. Synonym
- (S)-tert-Butyl (5-benzyl-5-azaspiro[2.4]heptan-7-yl)carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.42 g/mol | CAS Common Chemistry |
| 302.4180000000001 g/mol | RDKit | |
| 302.418 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1CN(CC=2C=CC=CC2)CC31CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H26N2O2/c1-17(2,3)22-16(21)19-15-12-20(13-18(15)9-10-18)11-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,19,21)/t15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UCBLMUMETZZNIZ-OAHLLOKOSA-N | CAS Common Chemistry |
| Name | Carbamic acid, N-[(7S)-5-(phenylmethyl)-5-azaspiro[2.4]hept-7-yl]-, 1,1-dimethylethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.06 Ų | RDKit |
| 44.83 Ų | chempirical lib | |
| LogP | 3.3801000000000023 | RDKit |
| 3.3801 | RDKit | |
| Molar Refractivity | 88.07580000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 302.199428072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 302.42 g/mol. Edit any field — others recompute live.
