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L-Valine, N-[[1-(5-Fluoropentyl)-1H-Indol-3-Yl]Carbonyl]-3-Methyl-, Methyl Ester
CAS: 1971007-88-1 | C21H29FN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1971007-88-1
Molecular Formula:
C21H29FN2O3
Molecular Mass:
376.47 g/mol
Names and Synonyms:
L-Valine, N-[[1-(5-Fluoropentyl)-1H-Indol-3-Yl]Carbonyl]-3-Methyl-, Methyl Ester
L-Valine, N-[[1-(5-fluoropentyl)-1H-indol-3-yl]carbonyl]-3-methyl-, methyl ester
Identifiers:
SMILES:
COC(=O)[C@@H](N=C(O)c1cn(CCCCCF)c2ccccc12)C(C)(C)C
InChI:
InChI=1S/C21H29FN2O3/c1-21(2,3)18(20(26)27-4)23-19(25)16-14-24(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,18H,5,8-9,12-13H2,1-4H3,(H,23,25)/t18-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.47 g/mol | CAS Common Chemistry |
| 376.47200000000004 g/mol | RDKit | |
| 376.21622100800005 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(NC(=O)C1=CN(C=2C=CC=CC12)CCCCCF)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H29FN2O3/c1-21(2,3)18(20(26)27-4)23-19(25)16-14-24(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,18H,5,8-9,12-13H2,1-4H3,(H,23,25)/t18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CHSUEEBESACQDV-GOSISDBHSA-N | CAS Common Chemistry |
| Name | L-Valine, N-[[1-(5-fluoropentyl)-1H-indol-3-yl]carbonyl]-3-methyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.82 Ų | RDKit |
| LogP | 4.673400000000004 | RDKit |
| Molar Refractivity | 106.18880000000006 | RDKit |
