1-Boc-4-cyano-2,2-dimethyl-3-pyrrolidinone - CAS 946497-94-5
Catalog: |
BB041445 |
Product Name: |
1-Boc-4-cyano-2,2-dimethyl-3-pyrrolidinone |
CAS: |
946497-94-5 |
Synonyms: |
4-cyano-2,2-dimethyl-3-oxo-1-pyrrolidinecarboxylic acid tert-butyl ester; tert-butyl 4-cyano-2,2-dimethyl-3-oxopyrrolidine-1-carboxylate |
IUPAC Name: | tert-butyl 4-cyano-2,2-dimethyl-3-oxopyrrolidine-1-carboxylate |
Description: | 1-Boc-4-cyano-2,2-dimethyl-3-pyrrolidinone (CAS# 946497-94-5) is a useful research chemical. |
Molecular Weight: | 238.28 |
Molecular Formula: | C12H18N2O3 |
Canonical SMILES: | CC1(C(=O)C(CN1C(=O)OC(C)(C)C)C#N)C |
InChI: | InChI=1S/C12H18N2O3/c1-11(2,3)17-10(16)14-7-8(6-13)9(15)12(14,4)5/h8H,7H2,1-5H3 |
InChI Key: | CIJITXVSORFVFB-UHFFFAOYSA-N |
Boiling Point: | 364.0±42.0 °C (760 mmHg) |
Density: | 1.13±0.1 g/cm3 (20 °C. 760 mmH g) |
Storage: | Sealed in dry, 2-8 °C |
LogP: | 1.66248 |
Publication Number | Title | Priority Date |
US-2019300526-A1 | PRODRUGS OF FUSED-BICYCLIC C5aR ANTAGONISTS | 20180402 |
CN-111954525-A | Prodrugs of fused bicyclic C5aR antagonists | 20180402 |
US-2021052612-A1 | PRODRUGS OF FUSED-BICYCLIC C5aR ANTAGONISTS | 20180402 |
US-2019194208-A1 | DIARYL SUBSTITUTED 5,5-FUSED RING COMPOUNDS AS C5aR INHIBITORS | 20171222 |
CN-111788184-A | Diaryl substituted 5, 5-fused ring compounds as C5aR inhibitors | 20171222 |
Complexity: | 398 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 238.13174244 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 238.13174244 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 70.4 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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