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Molecule
Phenylmethyl (2S)-2-(8-Amino-1-Bromoimidazo[1,5-A]Pyrazin-3-Yl)-1-Pyrrolidinecarboxylate
CAS: 1420478-88-1 · C18H18BrN5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1420478-88-1
- Molecular Formula
- C18H18BrN5O2
- Molecular Mass
- 416.28 g/mol
Identifiers
CAS Registry Number
1420478-88-1
SMILES
N=c1[nH]ccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(Br)c12
InChI Key
DLXYYJDQLZHBNU-ZDUSSCGKSA-N
InChI
InChI=1S/C18H18BrN5O2/c19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,8,10,13H,4,7,9,11H2,(H2,20,21)/t13-/m0/s1
Names and Synonyms
- Phenylmethyl (2S)-2-(8-Amino-1-Bromoimidazo[1,5-A]Pyrazin-3-Yl)-1-Pyrrolidinecarboxylate Systematic Name
- 1-Pyrrolidinecarboxylic acid, 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-, phenylmethyl ester, (2S)- Synonym
- Phenylmethyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-pyrrolidinecarboxylate Synonym
- (S )-Benzyl 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate Synonym
- (S)-Benzyl 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate Synonym
- 1-Pyrrolidinecarboxylic acid 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-, phenylmethyl ester (2S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.28 g/mol | CAS Common Chemistry |
| 416.279 g/mol | RDKit | |
| 417.287 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CCCC2C3=NC(Br)=C4C(=NC=CN34)N | CAS Common Chemistry |
| InChI | InChI=1S/C18H18BrN5O2/c19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,8,10,13H,4,7,9,11H2,(H2,20,21)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DLXYYJDQLZHBNU-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | Phenylmethyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 86.48 Ų | RDKit |
| LogP | 3.378070000000002 | RDKit |
| 3.3781 | RDKit | |
| Molar Refractivity | 98.40540000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| Exact Mass | 415.06438691600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 416.28 g/mol. Edit any field — others recompute live.
