2-methyl-3-(3-oxodiazinan-1-yl)propanoic acid

C8H14N2O3 — CID 105442043

IUPAC2-methyl-3-(3-oxodiazinan-1-yl)propanoic acid
SMILESCC(CN1CCCC(=O)N1)C(=O)O
InChIInChI=1S/C8H14N2O3/c1-6(8(12)13)5-10-4-2-3-7(11)9-10/h6H,2-5H2,1H3,(H,9,11)(H,12,13)
InChIKeyYCZQOIPOFVXBCW-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.17
Rot. Bonds3

About 2-methyl-3-(3-oxodiazinan-1-yl)propanoic acid

2-methyl-3-(3-oxodiazinan-1-yl)propanoic acid (PubChem CID 105442043) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-methyl-3-(3-oxodiazinan-1-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-oxodiazinan-1-yl)propanoic acid
PubChem CID105442043
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name2-methyl-3-(3-oxodiazinan-1-yl)propanoic acid
SMILESCC(CN1CCCC(=O)N1)C(=O)O
InChIInChI=1S/C8H14N2O3/c1-6(8(12)13)5-10-4-2-3-7(11)9-10/h6H,2-5H2,1H3,(H,9,11)(H,12,13)
InChIKeyYCZQOIPOFVXBCW-UHFFFAOYSA-N
XLogP-0.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-oxodiazinan-1-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(3-oxodiazinan-1-yl)propanoic acid (CID 105442043) is 2-methyl-3-(3-oxodiazinan-1-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(3-oxodiazinan-1-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(3-oxodiazinan-1-yl)propanoic acid is CC(CN1CCCC(=O)N1)C(=O)O.
What is the InChIKey of 2-methyl-3-(3-oxodiazinan-1-yl)propanoic acid?
The InChIKey is YCZQOIPOFVXBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-6(8(12)13)5-10-4-2-3-7(11)9-10/h6H,2-5H2,1H3,(H,9,11)(H,12,13).
What are the key properties of 2-methyl-3-(3-oxodiazinan-1-yl)propanoic acid?
2-methyl-3-(3-oxodiazinan-1-yl)propanoic acid has a molecular weight of 186.21 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-oxodiazinan-1-yl)propanoic acid is sourced from PubChem (CID 105442043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).