Methyl 1-Boc-1,4-diazepane-3-carboxylate - CAS 1253789-07-9
Catalog: |
BB006105 |
Product Name: |
Methyl 1-Boc-1,4-diazepane-3-carboxylate |
CAS: |
1253789-07-9 |
Synonyms: |
1,4-diazepane-1,3-dicarboxylic acid O1-tert-butyl ester O3-methyl ester; 1-O-tert-butyl 3-O-methyl 1,4-diazepane-1,3-dicarboxylate |
IUPAC Name: | 1-O-tert-butyl 3-O-methyl 1,4-diazepane-1,3-dicarboxylate |
Description: | Methyl 1-Boc-1,4-diazepane-3-carboxylate (CAS# 1253789-07-9) is a useful intermediate. |
Molecular Weight: | 258.31 |
Molecular Formula: | C12H22N2O4 |
Canonical SMILES: | CC(C)(C)OC(=O)N1CCCNC(C1)C(=O)OC |
InChI: | InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-7-5-6-13-9(8-14)10(15)17-4/h9,13H,5-8H2,1-4H3 |
InChI Key: | YSYMUPJCVXOHAH-UHFFFAOYSA-N |
LogP: | 1.82710 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020117961-A1 | Morpholinyl, piperazinyl, oxazepanyl and diazepanyl o-glycoprotein-2-acetamido-2-deoxy-3-d-glucopyranosidase inhibitors | 20181205 |
EP-3891146-A1 | Morpholinyl, piperazinyl, oxazepanyl and diazepanyl o-glycoprotein-2-acetamido-2-deoxy-3-d-glucopyranosidase inhibitors | 20181205 |
Complexity: | 312 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 258.15795719 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 258.15795719 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 67.9 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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