Benzyl (2-Amino-3,3-difluoropropyl)carbamate Oxalic Acid - CAS 1429913-47-2
Catalog: |
BB074025 |
Product Name: |
Benzyl (2-Amino-3,3-difluoropropyl)carbamate Oxalic Acid |
CAS: |
1429913-47-2 |
Synonyms: |
Benzyl (2-amino-3,3-difluoropropyl)carbamate oxalate; benzyl N-(2-amino-3,3-difluoropropyl)carbamate; oxalic acid; Benzyl(2-amino-3,3-difluoropropyl)carbamateoxalate; Benzyl (2-amino-3,3-difluoropropyl)carbamateoxalate; benzyl (2-amino-3,3-difluoropropyl)carbamate oxalic acid salt |
IUPAC Name: | benzyl N-(2-amino-3,3-difluoropropyl)carbamateoxalic acid |
Molecular Weight: | 244.24 + 90.03 |
Molecular Formula: | C11H14F2N2O2·C2H2O4 |
Canonical SMILES: | C1=CC=C(C=C1)COC(=O)NCC(C(F)F)N.C(=O)(C(=O)O)O |
InChI: | InChI=1S/C11H14F2N2O2.C2H2O4/c12-10(13)9(14)6-15-11(16)17-7-8-4-2-1-3-5-83-1(4)2(5)6/h1-5,9-10H,6-7,14H2,(H,15,16)(H,3,4)(H,5,6) |
InChI Key: | XNUPVXLGUVZGFQ-UHFFFAOYSA-N |
References: | Altman, Michael D., et al. PCT Int. Appl., (2013). |
Complexity: | 305 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 334.09764256 |
Formal Charge: | 0 |
Heavy Atom Count: | 23 |
Hydrogen Bond Acceptor Count: | 9 |
Hydrogen Bond Donor Count: | 4 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 334.09764256 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 139Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
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