1-methoxycarbonyl-4,4-dimethyl-2-oxo-1,3-diazinane-5-carboxylic acid

C9H14N2O5 — CID 70295264

IUPAC1-methoxycarbonyl-4,4-dimethyl-2-oxo-1,3-diazinane-5-carboxylic acid
SMILESCOC(=O)N1CC(C(=O)O)C(C)(C)NC1=O
InChIInChI=1S/C9H14N2O5/c1-9(2)5(6(12)13)4-11(7(14)10-9)8(15)16-3/h5H,4H2,1-3H3,(H,10,14)(H,12,13)
InChIKeyMMSNUFFKJPVGCI-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.26
Rot. Bonds1

About 1-methoxycarbonyl-4,4-dimethyl-2-oxo-1,3-diazinane-5-carboxylic acid

1-methoxycarbonyl-4,4-dimethyl-2-oxo-1,3-diazinane-5-carboxylic acid (PubChem CID 70295264) has the molecular formula C9H14N2O5 and a molecular weight of 230.22 g/mol. Its IUPAC name is 1-methoxycarbonyl-4,4-dimethyl-2-oxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-4,4-dimethyl-2-oxo-1,3-diazinane-5-carboxylic acid
PubChem CID70295264
Molecular FormulaC9H14N2O5
Molecular Weight230.22 g/mol
Exact Mass230.09
IUPAC Name1-methoxycarbonyl-4,4-dimethyl-2-oxo-1,3-diazinane-5-carboxylic acid
SMILESCOC(=O)N1CC(C(=O)O)C(C)(C)NC1=O
InChIInChI=1S/C9H14N2O5/c1-9(2)5(6(12)13)4-11(7(14)10-9)8(15)16-3/h5H,4H2,1-3H3,(H,10,14)(H,12,13)
InChIKeyMMSNUFFKJPVGCI-UHFFFAOYSA-N
XLogP0.26
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-4,4-dimethyl-2-oxo-1,3-diazinane-5-carboxylic acid?
The IUPAC name of 1-methoxycarbonyl-4,4-dimethyl-2-oxo-1,3-diazinane-5-carboxylic acid (CID 70295264) is 1-methoxycarbonyl-4,4-dimethyl-2-oxo-1,3-diazinane-5-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-4,4-dimethyl-2-oxo-1,3-diazinane-5-carboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-4,4-dimethyl-2-oxo-1,3-diazinane-5-carboxylic acid is COC(=O)N1CC(C(=O)O)C(C)(C)NC1=O.
What is the InChIKey of 1-methoxycarbonyl-4,4-dimethyl-2-oxo-1,3-diazinane-5-carboxylic acid?
The InChIKey is MMSNUFFKJPVGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5/c1-9(2)5(6(12)13)4-11(7(14)10-9)8(15)16-3/h5H,4H2,1-3H3,(H,10,14)(H,12,13).
What are the key properties of 1-methoxycarbonyl-4,4-dimethyl-2-oxo-1,3-diazinane-5-carboxylic acid?
1-methoxycarbonyl-4,4-dimethyl-2-oxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 230.22 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-4,4-dimethyl-2-oxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 70295264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).