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

C17H22N2O5 — CID 16759661

IUPACmethyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)CN1C(=O)N[C@@H](c2ccccc2)[C@@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C17H22N2O5/c1-4-24-13(20)10-19-11(2)14(16(21)23-3)15(18-17(19)22)12-8-6-5-7-9-12/h5-9,11,14-15H,4,10H2,1-3H3,(H,18,22)/t11-,14+,15+/m1/s1
InChIKeyGUKLSFVEXJLVOW-UGFHNGPFSA-N
MW334.37 g/mol
LogP1.49
Rot. Bonds5

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

methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate (PubChem CID 16759661) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
PubChem CID16759661
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namemethyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)CN1C(=O)N[C@@H](c2ccccc2)[C@@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C17H22N2O5/c1-4-24-13(20)10-19-11(2)14(16(21)23-3)15(18-17(19)22)12-8-6-5-7-9-12/h5-9,11,14-15H,4,10H2,1-3H3,(H,18,22)/t11-,14+,15+/m1/s1
InChIKeyGUKLSFVEXJLVOW-UGFHNGPFSA-N
XLogP1.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate (CID 16759661) is methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate is CCOC(=O)CN1C(=O)N[C@@H](c2ccccc2)[C@@H](C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate?
The InChIKey is GUKLSFVEXJLVOW-UGFHNGPFSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-4-24-13(20)10-19-11(2)14(16(21)23-3)15(18-17(19)22)12-8-6-5-7-9-12/h5-9,11,14-15H,4,10H2,1-3H3,(H,18,22)/t11-,14+,15+/m1/s1.
What are the key properties of methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate?
methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 16759661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).