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2-Cyclopentene-1-Methanol, 4-Amino-, (1S,4R)-, (2S,3S)-2,3-Dihydroxybutanedioate (1:1) (Salt)
CAS: 229177-52-0 | C10H17NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
229177-52-0
Molecular Formula:
C10H17NO7
Molecular Mass:
263.25 g/mol
Names and Synonyms:
2-Cyclopentene-1-Methanol, 4-Amino-, (1S,4R)-, (2S,3S)-2,3-Dihydroxybutanedioate (1:1) (Salt)
2-Cyclopentene-1-methanol, 4-amino-, (1S,4R)-, (2S,3S)-2,3-dihydroxybutanedioate (1:1) (salt)
Identifiers:
SMILES:
N[C@H]1C=C[C@@H](CO)C1.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChI:
InChI=1S/C6H11NO.C4H6O6/c7-6-2-1-5(3-6)4-8;5-1(3(7)8)2(6)4(9)10/h1-2,5-6,8H,3-4,7H2;1-2,5-6H,(H,7,8)(H,9,10)/t5-,6+;1-,2-/m10/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 | 263.25 g/mol | CAS Common Chemistry |
| 263.246 g/mol | RDKit | |
| 263.10050188400004 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.OCC1C=CC(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO.C4H6O6/c7-6-2-1-5(3-6)4-8;5-1(3(7)8)2(6)4(9)10/h1-2,5-6,8H,3-4,7H2;1-2,5-6H,(H,7,8)(H,9,10)/t5-,6+;1-,2-/m10/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LTSTZOJHLZNDFG-ZGMNSGLWSA-N | CAS Common Chemistry |
| Name | 2-Cyclopentene-1-methanol, 4-amino-, (1S,4R)-, (2S,3S)-2,3-dihydroxybutanedioate (1:1) (salt) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 161.31 Ų | RDKit |
| LogP | -2.2404999999999986 | RDKit |
| Molar Refractivity | 59.59340000000002 | RDKit |
