(S)-(-)-1-Boc-2-pyrrolidinecarbonitrile - CAS 228244-04-0
Catalog: |
BB017763 |
Product Name: |
(S)-(-)-1-Boc-2-pyrrolidinecarbonitrile |
CAS: |
228244-04-0 |
Synonyms: |
(2S)-2-cyano-1-pyrrolidinecarboxylic acid tert-butyl ester; tert-butyl (2S)-2-cyanopyrrolidine-1-carboxylate |
IUPAC Name: | tert-butyl (2S)-2-cyanopyrrolidine-1-carboxylate |
Description: | (S)-(-)-1-Boc-2-pyrrolidinecarbonitrile (CAS# 228244-04-0) is a reagent that is used in the design of potent and selective inhibitors of DPP-4 that exhibits an attractive pharmacokinetic profile as antidiabetics. |
Molecular Weight: | 196.25 |
Molecular Formula: | C10H16N2O2 |
Canonical SMILES: | CC(C)(C)OC(=O)N1CCCC1C#N |
InChI: | InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-6H2,1-3H3/t8-/m0/s1 |
InChI Key: | MDMSZBHMBCNYNO-QMMMGPOBSA-N |
Boiling Point: | 307.9 °C at 760 mmHg |
Density: | 1.08 g/cm3 |
MDL: | MFCD01861224 |
LogP: | 1.84738 |
GHS Hazard Statement: | H302+H312+H332 (33.33%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021123785-A1 | Dna polymerase theta inhibitors | 20191217 |
CN-111995541-A | Compound containing stable heavy isotope amide functional group and application thereof | 20190527 |
EP-3433246-A1 | 1-cyano-pyrrolidine derivatives as dbu inhibitors | 20160324 |
JP-2019513135-A | 1-Cyanopyrrolidine derivatives as DUB inhibitors | 20160324 |
WO-2017163078-A1 | 1-cyano-pyrrolidine derivatives as dbu inhibitors | 20160324 |
PMID | Publication Date | Title | Journal |
19888757 | 20091112 | Constrained peptidomimetics reveal detailed geometric requirements of covalent prolyl oligopeptidase inhibitors | Journal of medicinal chemistry |
Complexity: | 272 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 196.121177757 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 196.121177757 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 53.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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