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

C22H26N2O3 — CID 16759673

IUPACmethyl (4S,5S,6R)-1-benzyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
SMILESCOC(=O)[C@H]1[C@H](CCc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1C
InChIInChI=1S/C22H26N2O3/c1-16-20(21(25)27-2)19(14-13-17-9-5-3-6-10-17)23-22(26)24(16)15-18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3,(H,23,26)/t16-,19+,20-/m1/s1
InChIKeyXUMFBWVLWILAGJ-LSTHTHJFSA-N
MW366.46 g/mol
LogP3.39
Rot. Bonds6

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

methyl (4S,5S,6R)-1-benzyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate (PubChem CID 16759673) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl (4S,5S,6R)-1-benzyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S,6R)-1-benzyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
PubChem CID16759673
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namemethyl (4S,5S,6R)-1-benzyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
SMILESCOC(=O)[C@H]1[C@H](CCc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1C
InChIInChI=1S/C22H26N2O3/c1-16-20(21(25)27-2)19(14-13-17-9-5-3-6-10-17)23-22(26)24(16)15-18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3,(H,23,26)/t16-,19+,20-/m1/s1
InChIKeyXUMFBWVLWILAGJ-LSTHTHJFSA-N
XLogP3.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S,6R)-1-benzyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4S,5S,6R)-1-benzyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate (CID 16759673) is methyl (4S,5S,6R)-1-benzyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4S,5S,6R)-1-benzyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4S,5S,6R)-1-benzyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate is COC(=O)[C@H]1[C@H](CCc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1C.
What is the InChIKey of methyl (4S,5S,6R)-1-benzyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is XUMFBWVLWILAGJ-LSTHTHJFSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16-20(21(25)27-2)19(14-13-17-9-5-3-6-10-17)23-22(26)24(16)15-18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3,(H,23,26)/t16-,19+,20-/m1/s1.
What are the key properties of methyl (4S,5S,6R)-1-benzyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
methyl (4S,5S,6R)-1-benzyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S,6R)-1-benzyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 16759673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).