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

C17H24N2O3 — CID 16745552

IUPACmethyl (4S,5R,6R)-1-ethyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
SMILESCCN1C(=O)N[C@@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C17H24N2O3/c1-4-19-12(2)15(16(20)22-3)14(18-17(19)21)11-10-13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3,(H,18,21)/t12-,14+,15+/m1/s1
InChIKeyURLKSPDBISDRCM-SNPRPXQTSA-N
MW304.39 g/mol
LogP2.21
Rot. Bonds5

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

methyl (4S,5R,6R)-1-ethyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate (PubChem CID 16745552) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl (4S,5R,6R)-1-ethyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R,6R)-1-ethyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
PubChem CID16745552
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethyl (4S,5R,6R)-1-ethyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
SMILESCCN1C(=O)N[C@@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C17H24N2O3/c1-4-19-12(2)15(16(20)22-3)14(18-17(19)21)11-10-13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3,(H,18,21)/t12-,14+,15+/m1/s1
InChIKeyURLKSPDBISDRCM-SNPRPXQTSA-N
XLogP2.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R,6R)-1-ethyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4S,5R,6R)-1-ethyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate (CID 16745552) is methyl (4S,5R,6R)-1-ethyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4S,5R,6R)-1-ethyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4S,5R,6R)-1-ethyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate is CCN1C(=O)N[C@@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (4S,5R,6R)-1-ethyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is URLKSPDBISDRCM-SNPRPXQTSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-4-19-12(2)15(16(20)22-3)14(18-17(19)21)11-10-13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3,(H,18,21)/t12-,14+,15+/m1/s1.
What are the key properties of methyl (4S,5R,6R)-1-ethyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
methyl (4S,5R,6R)-1-ethyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R,6R)-1-ethyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 16745552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).