Monoethyl (Benzyloxycarbonylamino)malonate - CAS 7682-49-7
Catalog: |
BB059026 |
Product Name: |
Monoethyl (Benzyloxycarbonylamino)malonate |
CAS: |
7682-49-7 |
Synonyms: |
2-Carboxy-2-[N-[(phenylmethoxy)carbonyl]amino]-acetic Acid Ethyl Ester; [[(Phenylmethoxy)carbonyl]amino]propanedioic Acid Monoethyl Ester; (Carboxyamino)malonic Acid N-Benzyl Ethyl Ester; 2-[[(Phenylmethoxy)carbonyl]amino]propanedioic Acid 1-Ethyl Ether |
IUPAC Name: | 3-ethoxy-3-oxo-2-(phenylmethoxycarbonylamino)propanoate |
Description: | Monoethyl (Benzyloxycarbonylamino)malonate is an intermediate in the synthesis of (±)-Biotin. |
Molecular Weight: | 251.24 |
Molecular Formula: | C12H13NO5 |
Canonical SMILES: | CCOC(=O)C(C(=O)[O-])NC(=O)OCC1=CC=CC=C1 |
InChI: | InChI=1S/C13H15NO6/c1-2-19-12(17)10(11(15)16)14-13(18)20-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,14,18)(H,15,16)/p-1 |
InChI Key: | FIRCAPNAXXIWRP-UHFFFAOYSA-M |
References: | Chavan, S. P., et al. Synlett., 25, 2879 (2014). |
Complexity: | 345 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 280.08211217 |
Formal Charge: | -1 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 280.08211217 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 105Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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