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Molecule
(Αs)-Α-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Cyclobutaneacetic Acid
CAS: 155905-77-4 · C11H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 155905-77-4
- Molecular Formula
- C11H19NO4
- Molecular Mass
- 229.28 g/mol
Identifiers
CAS Registry Number
155905-77-4
SMILES
CC(C)(C)OC(O)=N[C@H](C(=O)O)C1CCC1
InChI Key
OHDFGIXTRBDGRB-QMMMGPOBSA-N
InChI
InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8(9(13)14)7-5-4-6-7/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t8-/m0/s1
Names and Synonyms
- (Αs)-Α-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Cyclobutaneacetic Acid Synonym
- Cyclobutaneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αS)- Synonym
- Cyclobutaneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (S)- Synonym
- (αS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclobutaneacetic acid Synonym
- (2S)-2-[[(tert-Butoxy)carbonyl]amino]-2-cyclobutylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.28 g/mol | CAS Common Chemistry |
| 229.27599999999995 g/mol | RDKit | |
| 229.276 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)C1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8(9(13)14)7-5-4-6-7/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OHDFGIXTRBDGRB-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | (αS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclobutaneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 1.9687999999999999 | RDKit |
| 1.9688 | RDKit | |
| Molar Refractivity | 59.66660000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 229.131408088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 229.28 g/mol. Edit any field — others recompute live.
Related
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