2-methyl-2-[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-1-yl]propanoic acid

C16H29N3O3 — CID 59948053

IUPAC2-methyl-2-[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-1-yl]propanoic acid
SMILESCC(C)N1CCC(N2CCCN(C(C)(C)C(=O)O)C2=O)CC1
InChIInChI=1S/C16H29N3O3/c1-12(2)17-10-6-13(7-11-17)18-8-5-9-19(15(18)22)16(3,4)14(20)21/h12-13H,5-11H2,1-4H3,(H,20,21)
InChIKeyUHODYQBHCMGJFL-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.85
Rot. Bonds4

About 2-methyl-2-[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-1-yl]propanoic acid

2-methyl-2-[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-1-yl]propanoic acid (PubChem CID 59948053) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-methyl-2-[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-1-yl]propanoic acid
PubChem CID59948053
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name2-methyl-2-[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-1-yl]propanoic acid
SMILESCC(C)N1CCC(N2CCCN(C(C)(C)C(=O)O)C2=O)CC1
InChIInChI=1S/C16H29N3O3/c1-12(2)17-10-6-13(7-11-17)18-8-5-9-19(15(18)22)16(3,4)14(20)21/h12-13H,5-11H2,1-4H3,(H,20,21)
InChIKeyUHODYQBHCMGJFL-UHFFFAOYSA-N
XLogP1.85
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-1-yl]propanoic acid (CID 59948053) is 2-methyl-2-[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-1-yl]propanoic acid is CC(C)N1CCC(N2CCCN(C(C)(C)C(=O)O)C2=O)CC1.
What is the InChIKey of 2-methyl-2-[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-1-yl]propanoic acid?
The InChIKey is UHODYQBHCMGJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-12(2)17-10-6-13(7-11-17)18-8-5-9-19(15(18)22)16(3,4)14(20)21/h12-13H,5-11H2,1-4H3,(H,20,21).
What are the key properties of 2-methyl-2-[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-1-yl]propanoic acid?
2-methyl-2-[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-1-yl]propanoic acid has a molecular weight of 311.43 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-1-yl]propanoic acid is sourced from PubChem (CID 59948053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).