Back to Search
Molecule
(Αs)-Α[[(1,1-Dimethylethoxy)Carbonyl]Amino]-3-Hydroxytricyclo[3.3.1.13,7]Decane-1-Acetic Acid
CAS: 361442-00-4 · C17H27NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 361442-00-4
- Molecular Formula
- C17H27NO5
- Molecular Mass
- 325.41 g/mol
Identifiers
CAS Registry Number
361442-00-4
SMILES
CC(C)(C)OC(O)=N[C@H](C(=O)O)C12CC3CC(CC(O)(C3)C1)C2
InChI Key
UKCKDSNFBFHSHC-ZEJPWUNMSA-N
InChI
InChI=1S/C17H27NO5/c1-15(2,3)23-14(21)18-12(13(19)20)16-5-10-4-11(6-16)8-17(22,7-10)9-16/h10-12,22H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10?,11?,12-,16?,17?/m1/s1
Names and Synonyms
- (Αs)-Α[[(1,1-Dimethylethoxy)Carbonyl]Amino]-3-Hydroxytricyclo[3.3.1.13,7]Decane-1-Acetic Acid Systematic Name
- Tricyclo[3.3.1.13,7]decane-1-acetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxy-, (αS)- Synonym
- (αS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid Synonym
- (αS)-α[[(1,1-Dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid Synonym
- (2S)-[(tert-Butoxycarbonyl)amino](3-hydroxytricyclo[3.3.1.13,7]decan-1-yl)ethanoic acid Synonym
- (2S)-2-((tert-Butoxycarbonyl)amino)-2-(3-hydroxyadamantan-1-yl)aceticacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.41 g/mol | CAS Common Chemistry |
| 325.4050000000001 g/mol | RDKit | |
| 325.405 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)C12CC3CC(CC(O)(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H27NO5/c1-15(2,3)23-14(21)18-12(13(19)20)16-5-10-4-11(6-16)8-17(22,7-10)9-16/h10-12,22H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10?,11?,12-,16?,17?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UKCKDSNFBFHSHC-ZEJPWUNMSA-N | CAS Common Chemistry |
| Name | (αS)-α[[(1,1-Dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.35000000000001 Ų | RDKit |
| 99.35 Ų | RDKit | |
| LogP | 2.500000000000001 | RDKit |
| 2.5 | RDKit | |
| Molar Refractivity | 84.39040000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8824 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 325.188922964 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
External Resources
Convert
Quick conversion
MW = 325.41 g/mol. Edit any field — others recompute live.
