(2R,4R)-3-benzoyl-2-tert-butyl-6-oxo-1,3-diazinane-4-carboxylic acid

C16H20N2O4 — CID 98176413

IUPAC(2R,4R)-3-benzoyl-2-tert-butyl-6-oxo-1,3-diazinane-4-carboxylic acid
SMILESCC(C)(C)[C@@H]1NC(=O)C[C@H](C(=O)O)N1C(=O)c1ccccc1
InChIInChI=1S/C16H20N2O4/c1-16(2,3)15-17-12(19)9-11(14(21)22)18(15)13(20)10-7-5-4-6-8-10/h4-8,11,15H,9H2,1-3H3,(H,17,19)(H,21,22)/t11-,15-/m1/s1
InChIKeyKFUQHFPYHCKQQQ-IAQYHMDHSA-N
MW304.35 g/mol
LogP1.47
Rot. Bonds2

About (2R,4R)-3-benzoyl-2-tert-butyl-6-oxo-1,3-diazinane-4-carboxylic acid

(2R,4R)-3-benzoyl-2-tert-butyl-6-oxo-1,3-diazinane-4-carboxylic acid (PubChem CID 98176413) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2R,4R)-3-benzoyl-2-tert-butyl-6-oxo-1,3-diazinane-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-3-benzoyl-2-tert-butyl-6-oxo-1,3-diazinane-4-carboxylic acid
PubChem CID98176413
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(2R,4R)-3-benzoyl-2-tert-butyl-6-oxo-1,3-diazinane-4-carboxylic acid
SMILESCC(C)(C)[C@@H]1NC(=O)C[C@H](C(=O)O)N1C(=O)c1ccccc1
InChIInChI=1S/C16H20N2O4/c1-16(2,3)15-17-12(19)9-11(14(21)22)18(15)13(20)10-7-5-4-6-8-10/h4-8,11,15H,9H2,1-3H3,(H,17,19)(H,21,22)/t11-,15-/m1/s1
InChIKeyKFUQHFPYHCKQQQ-IAQYHMDHSA-N
XLogP1.47
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,4R)-3-benzoyl-2-tert-butyl-6-oxo-1,3-diazinane-4-carboxylic acid with MolForge

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Related Compounds

1-benzoyl-5-oxopiperazine-2-carboxylic acid
CID 107432787
1-benzoyl-2-tert-butylpiperidin-4-one
CID 131871850
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CID 12599630
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
1-benzoyl-2-tert-butyl-3-methyl-5-propan-2-ylimidazolidin-4-one
CID 13491013
[(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone
CID 102506692
(4S)-3-benzoyl-4-tert-butyl-1,3-oxazolidin-2-one
CID 10988617
(3aR,6aS)-1-benzoyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 163284149
3-tert-butyl-5-oxopyrrolidine-2-carboxylic acid
CID 105359947
[(1R,4S)-6-hydroxy-5-azabicyclo[2.1.1]hexan-5-yl]-phenylmethanone
CID 15379256
(2S)-1-benzoyl-4-oxopiperidine-2-carboxylic acid
CID 14314235
(2S,5R)-1-benzoyl-5-benzyl-2-tert-butyl-3-methylimidazolidin-4-one
CID 91703996

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-3-benzoyl-2-tert-butyl-6-oxo-1,3-diazinane-4-carboxylic acid?
The IUPAC name of (2R,4R)-3-benzoyl-2-tert-butyl-6-oxo-1,3-diazinane-4-carboxylic acid (CID 98176413) is (2R,4R)-3-benzoyl-2-tert-butyl-6-oxo-1,3-diazinane-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-3-benzoyl-2-tert-butyl-6-oxo-1,3-diazinane-4-carboxylic acid?
The canonical SMILES for (2R,4R)-3-benzoyl-2-tert-butyl-6-oxo-1,3-diazinane-4-carboxylic acid is CC(C)(C)[C@@H]1NC(=O)C[C@H](C(=O)O)N1C(=O)c1ccccc1.
What is the InChIKey of (2R,4R)-3-benzoyl-2-tert-butyl-6-oxo-1,3-diazinane-4-carboxylic acid?
The InChIKey is KFUQHFPYHCKQQQ-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-16(2,3)15-17-12(19)9-11(14(21)22)18(15)13(20)10-7-5-4-6-8-10/h4-8,11,15H,9H2,1-3H3,(H,17,19)(H,21,22)/t11-,15-/m1/s1.
What are the key properties of (2R,4R)-3-benzoyl-2-tert-butyl-6-oxo-1,3-diazinane-4-carboxylic acid?
(2R,4R)-3-benzoyl-2-tert-butyl-6-oxo-1,3-diazinane-4-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-3-benzoyl-2-tert-butyl-6-oxo-1,3-diazinane-4-carboxylic acid is sourced from PubChem (CID 98176413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).