methyl 2-[(6R)-6-(aminomethyl)-2,4-dioxo-3-phenyl-1,3-diazinan-1-yl]acetate

C14H17N3O4 — CID 102278438

IUPACmethyl 2-[(6R)-6-(aminomethyl)-2,4-dioxo-3-phenyl-1,3-diazinan-1-yl]acetate
SMILESCOC(=O)CN1C(=O)N(c2ccccc2)C(=O)C[C@@H]1CN
InChIInChI=1S/C14H17N3O4/c1-21-13(19)9-16-11(8-15)7-12(18)17(14(16)20)10-5-3-2-4-6-10/h2-6,11H,7-9,15H2,1H3/t11-/m1/s1
InChIKeyTXTMSJMZHPIGJI-LLVKDONJSA-N
MW291.31 g/mol
LogP0.35
Rot. Bonds4

About methyl 2-[(6R)-6-(aminomethyl)-2,4-dioxo-3-phenyl-1,3-diazinan-1-yl]acetate

methyl 2-[(6R)-6-(aminomethyl)-2,4-dioxo-3-phenyl-1,3-diazinan-1-yl]acetate (PubChem CID 102278438) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl 2-[(6R)-6-(aminomethyl)-2,4-dioxo-3-phenyl-1,3-diazinan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6R)-6-(aminomethyl)-2,4-dioxo-3-phenyl-1,3-diazinan-1-yl]acetate
PubChem CID102278438
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Namemethyl 2-[(6R)-6-(aminomethyl)-2,4-dioxo-3-phenyl-1,3-diazinan-1-yl]acetate
SMILESCOC(=O)CN1C(=O)N(c2ccccc2)C(=O)C[C@@H]1CN
InChIInChI=1S/C14H17N3O4/c1-21-13(19)9-16-11(8-15)7-12(18)17(14(16)20)10-5-3-2-4-6-10/h2-6,11H,7-9,15H2,1H3/t11-/m1/s1
InChIKeyTXTMSJMZHPIGJI-LLVKDONJSA-N
XLogP0.35
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6R)-6-(aminomethyl)-2,4-dioxo-3-phenyl-1,3-diazinan-1-yl]acetate?
The IUPAC name of methyl 2-[(6R)-6-(aminomethyl)-2,4-dioxo-3-phenyl-1,3-diazinan-1-yl]acetate (CID 102278438) is methyl 2-[(6R)-6-(aminomethyl)-2,4-dioxo-3-phenyl-1,3-diazinan-1-yl]acetate.
What is the SMILES notation for methyl 2-[(6R)-6-(aminomethyl)-2,4-dioxo-3-phenyl-1,3-diazinan-1-yl]acetate?
The canonical SMILES for methyl 2-[(6R)-6-(aminomethyl)-2,4-dioxo-3-phenyl-1,3-diazinan-1-yl]acetate is COC(=O)CN1C(=O)N(c2ccccc2)C(=O)C[C@@H]1CN.
What is the InChIKey of methyl 2-[(6R)-6-(aminomethyl)-2,4-dioxo-3-phenyl-1,3-diazinan-1-yl]acetate?
The InChIKey is TXTMSJMZHPIGJI-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-21-13(19)9-16-11(8-15)7-12(18)17(14(16)20)10-5-3-2-4-6-10/h2-6,11H,7-9,15H2,1H3/t11-/m1/s1.
What are the key properties of methyl 2-[(6R)-6-(aminomethyl)-2,4-dioxo-3-phenyl-1,3-diazinan-1-yl]acetate?
methyl 2-[(6R)-6-(aminomethyl)-2,4-dioxo-3-phenyl-1,3-diazinan-1-yl]acetate has a molecular weight of 291.31 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6R)-6-(aminomethyl)-2,4-dioxo-3-phenyl-1,3-diazinan-1-yl]acetate is sourced from PubChem (CID 102278438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).