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Molecule
(3R)-3-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Butanoic Acid
CAS: 159991-23-8 · C9H17NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 159991-23-8
- Molecular Formula
- C9H17NO4
- Molecular Mass
- 203.24 g/mol
Identifiers
CAS Registry Number
159991-23-8
SMILES
C[C@H](CC(=O)O)N=C(O)OC(C)(C)C
InChI Key
PYNDHEONPQYIAN-ZCFIWIBFSA-N
InChI
InChI=1S/C9H17NO4/c1-6(5-7(11)12)10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m1/s1
Names and Synonyms
- (3R)-3-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Butanoic Acid Synonym
- Butanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-, (3R)- Synonym
- Butanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-, (R)- Synonym
- (3R)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]butanoic acid Synonym
- (R)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]butanoic acid Synonym
- (R)-3-(tert-Butoxycarbonylamino)butanoic acid Synonym
- (3R)-3-[(tert-Butoxycarbonyl)amino]butanoic acid Synonym
- (R)-3-tert-Butoxycarbonylamino-butyric acid Synonym
- (R)-3-(tert-Butoxycarbonylamino)butanoic acid Synonym
- N-Boc-(R)-3-aminobutanoic acid Synonym
- (3R)-3-[(2-Methylpropan-2-yl)oxycarbonylamino]butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.24 g/mol | CAS Common Chemistry |
| 203.23799999999997 g/mol | RDKit | |
| 203.238 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO4/c1-6(5-7(11)12)10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PYNDHEONPQYIAN-ZCFIWIBFSA-N | CAS Common Chemistry |
| Melting Point | 104-107 °C | CAS Common Chemistry |
| Name | (3R)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]butanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.5786999999999998 | RDKit |
| 1.5787 | RDKit | |
| 1.64 | chempirical lib | |
| Molar Refractivity | 52.616600000000034 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 203.115758024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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 = 203.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17NO4.
