methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate

C20H22N2O3 — CID 16759681

IUPACmethyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C20H22N2O3/c1-14-17(19(23)25-2)18(16-11-7-4-8-12-16)21-20(24)22(14)13-15-9-5-3-6-10-15/h3-12,14,17-18H,13H2,1-2H3,(H,21,24)/t14-,17+,18+/m1/s1
InChIKeyCQMXGKREJGXFPL-JLSDUUJJSA-N
MW338.41 g/mol
LogP3.13
Rot. Bonds4

About methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate

methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate (PubChem CID 16759681) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
PubChem CID16759681
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C20H22N2O3/c1-14-17(19(23)25-2)18(16-11-7-4-8-12-16)21-20(24)22(14)13-15-9-5-3-6-10-15/h3-12,14,17-18H,13H2,1-2H3,(H,21,24)/t14-,17+,18+/m1/s1
InChIKeyCQMXGKREJGXFPL-JLSDUUJJSA-N
XLogP3.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate (CID 16759681) is methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate is COC(=O)[C@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccccc1.
What is the InChIKey of methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate?
The InChIKey is CQMXGKREJGXFPL-JLSDUUJJSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-17(19(23)25-2)18(16-11-7-4-8-12-16)21-20(24)22(14)13-15-9-5-3-6-10-15/h3-12,14,17-18H,13H2,1-2H3,(H,21,24)/t14-,17+,18+/m1/s1.
What are the key properties of methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate?
methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 16759681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).