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(1S,4R)-4-Amino-2-Cyclopentene-1-Methanol
CAS: 136522-35-5 | C6H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
136522-35-5
Molecular Formula:
C6H11NO
Molecular Mass:
113.16 g/mol
Names and Synonyms:
(1S,4R)-4-Amino-2-Cyclopentene-1-Methanol
2-Cyclopentene-1-methanol, 4-amino-, (1S,4R)-
2-Cyclopentene-1-methanol, 4-amino-, (1S-cis)-
(1S,4R)-4-Amino-2-cyclopentene-1-methanol
Identifiers:
SMILES:
N[C@H]1C=C[C@@H](CO)C1
InChI:
InChI=1S/C6H11NO/c7-6-2-1-5(3-6)4-8/h1-2,5-6,8H,3-4,7H2/t5-,6+/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.16 g/mol | CAS Common Chemistry |
| 113.084063972 g/mol | RDKit | |
| Canonical SMILES | OCC1C=CC(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO/c7-6-2-1-5(3-6)4-8/h1-2,5-6,8H,3-4,7H2/t5-,6+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UXKZFJDNFBNQHE-RITPCOANSA-N | CAS Common Chemistry |
| Name | (1S,4R)-4-Amino-2-cyclopentene-1-methanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | -0.11790000000000006 | RDKit |
| Molar Refractivity | 32.30819999999999 | RDKit |
