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

C19H26N2O5 — CID 16759682

IUPACmethyl (4S,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)CN1C(=O)N[C@@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C19H26N2O5/c1-4-26-16(22)12-21-13(2)17(18(23)25-3)15(20-19(21)24)11-10-14-8-6-5-7-9-14/h5-9,13,15,17H,4,10-12H2,1-3H3,(H,20,24)/t13-,15+,17+/m1/s1
InChIKeyMBRHOQNQMFRYCG-KMFMINBZSA-N
MW362.43 g/mol
LogP1.75
Rot. Bonds7

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

methyl (4S,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate (PubChem CID 16759682) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl (4S,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
PubChem CID16759682
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Namemethyl (4S,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)CN1C(=O)N[C@@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C19H26N2O5/c1-4-26-16(22)12-21-13(2)17(18(23)25-3)15(20-19(21)24)11-10-14-8-6-5-7-9-14/h5-9,13,15,17H,4,10-12H2,1-3H3,(H,20,24)/t13-,15+,17+/m1/s1
InChIKeyMBRHOQNQMFRYCG-KMFMINBZSA-N
XLogP1.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4S,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4S,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate (CID 16759682) is methyl (4S,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4S,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4S,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)CN1C(=O)N[C@@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (4S,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is MBRHOQNQMFRYCG-KMFMINBZSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-4-26-16(22)12-21-13(2)17(18(23)25-3)15(20-19(21)24)11-10-14-8-6-5-7-9-14/h5-9,13,15,17H,4,10-12H2,1-3H3,(H,20,24)/t13-,15+,17+/m1/s1.
What are the key properties of methyl (4S,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
methyl (4S,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 16759682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).