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Molecule
L-Serine, N-[(1,1-Dimethylethoxy)Carbonyl]-O-(1,1-Dimethylethyl)-, Compd. With N-Cyclohexylcyclohexanamine (1:1)
CAS: 18942-50-2 · C24H46N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18942-50-2
- Molecular Formula
- C24H46N2O5
- Molecular Mass
- 442.64 g/mol
Identifiers
CAS Registry Number
18942-50-2
SMILES
C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI Key
AIEUUHIXSUNTGV-QRPNPIFTSA-N
InChI
InChI=1S/C12H23NO5.C12H23N/c1-11(2,3)17-7-8(9(14)15)13-10(16)18-12(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8H,7H2,1-6H3,(H,13,16)(H,14,15);11-13H,1-10H2/t8-;/m0./s1
Names and Synonyms
- L-Serine, N-[(1,1-Dimethylethoxy)Carbonyl]-O-(1,1-Dimethylethyl)-, Compd. With N-Cyclohexylcyclohexanamine (1:1) Systematic Name
- L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-, compd. with N-cyclohexylcyclohexanamine (1:1) Synonym
- Alanine, 3-tert-butoxy-N-carboxy-, N-tert-butyl ester, compd. with dicyclohexylamine (1:1), L- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 442.64 g/mol | CAS Common Chemistry |
| 442.6410000000002 g/mol | RDKit | |
| 442.641 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)COC(C)(C)C.N(C1CCCCC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H23NO5.C12H23N/c1-11(2,3)17-7-8(9(14)15)13-10(16)18-12(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8H,7H2,1-6H3,(H,13,16)(H,14,15);11-13H,1-10H2/t8-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AIEUUHIXSUNTGV-QRPNPIFTSA-N | CAS Common Chemistry |
| Name | L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-, compd. with N-cyclohexylcyclohexanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.38000000000001 Ų | RDKit |
| 100.38 Ų | RDKit | |
| LogP | 5.2252000000000045 | RDKit |
| 5.2252 | RDKit | |
| Molar Refractivity | 124.91230000000012 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 442.3406725719999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 442.64 g/mol. Edit any field — others recompute live.
