1-O-benzyl 2-O-tert-butyl diazinane-1,2-dicarboxylate

C17H24N2O4 — CID 21186018

IUPAC1-O-benzyl 2-O-tert-butyl diazinane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-12-8-7-11-18(19)15(20)22-13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3
InChIKeyTUOLNRMGWOOMAY-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.57
Rot. Bonds2

About 1-O-benzyl 2-O-tert-butyl diazinane-1,2-dicarboxylate

1-O-benzyl 2-O-tert-butyl diazinane-1,2-dicarboxylate (PubChem CID 21186018) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl diazinane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl diazinane-1,2-dicarboxylate
PubChem CID21186018
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-O-benzyl 2-O-tert-butyl diazinane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-12-8-7-11-18(19)15(20)22-13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3
InChIKeyTUOLNRMGWOOMAY-UHFFFAOYSA-N
XLogP3.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl diazinane-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl diazinane-1,2-dicarboxylate (CID 21186018) is 1-O-benzyl 2-O-tert-butyl diazinane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl diazinane-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl diazinane-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl diazinane-1,2-dicarboxylate?
The InChIKey is TUOLNRMGWOOMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-12-8-7-11-18(19)15(20)22-13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3.
What are the key properties of 1-O-benzyl 2-O-tert-butyl diazinane-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl diazinane-1,2-dicarboxylate has a molecular weight of 320.39 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl diazinane-1,2-dicarboxylate is sourced from PubChem (CID 21186018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).