tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate

C17H24N2O3 — CID 10957685

IUPACtert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CCC(=O)N(Cc2ccccc2)N1
InChIInChI=1S/C17H24N2O3/c1-16(2,3)22-15(21)17(4)11-10-14(20)19(18-17)12-13-8-6-5-7-9-13/h5-9,18H,10-12H2,1-4H3
InChIKeyGMIGVDBUNXZHDN-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.41
Rot. Bonds3

About tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate

tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate (PubChem CID 10957685) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate
PubChem CID10957685
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CCC(=O)N(Cc2ccccc2)N1
InChIInChI=1S/C17H24N2O3/c1-16(2,3)22-15(21)17(4)11-10-14(20)19(18-17)12-13-8-6-5-7-9-13/h5-9,18H,10-12H2,1-4H3
InChIKeyGMIGVDBUNXZHDN-UHFFFAOYSA-N
XLogP2.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate (CID 10957685) is tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate is CC(C)(C)OC(=O)C1(C)CCC(=O)N(Cc2ccccc2)N1.
What is the InChIKey of tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate?
The InChIKey is GMIGVDBUNXZHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-16(2,3)22-15(21)17(4)11-10-14(20)19(18-17)12-13-8-6-5-7-9-13/h5-9,18H,10-12H2,1-4H3.
What are the key properties of tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate?
tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate is sourced from PubChem (CID 10957685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).