2-[9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

C17H25N3O4 — CID 72861458

IUPAC2-[9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
SMILESCc1cc(CN2CCC3(CCC(=O)N(C(C)C(=O)O)C3)CC2)on1
InChIInChI=1S/C17H25N3O4/c1-12-9-14(24-18-12)10-19-7-5-17(6-8-19)4-3-15(21)20(11-17)13(2)16(22)23/h9,13H,3-8,10-11H2,1-2H3,(H,22,23)
InChIKeyAQAANKMSCGLFBJ-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.66
Rot. Bonds4

About 2-[9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

2-[9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (PubChem CID 72861458) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
PubChem CID72861458
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name2-[9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
SMILESCc1cc(CN2CCC3(CCC(=O)N(C(C)C(=O)O)C3)CC2)on1
InChIInChI=1S/C17H25N3O4/c1-12-9-14(24-18-12)10-19-7-5-17(6-8-19)4-3-15(21)20(11-17)13(2)16(22)23/h9,13H,3-8,10-11H2,1-2H3,(H,22,23)
InChIKeyAQAANKMSCGLFBJ-UHFFFAOYSA-N
XLogP1.66
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The IUPAC name of 2-[9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (CID 72861458) is 2-[9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.
What is the SMILES notation for 2-[9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The canonical SMILES for 2-[9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is Cc1cc(CN2CCC3(CCC(=O)N(C(C)C(=O)O)C3)CC2)on1.
What is the InChIKey of 2-[9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The InChIKey is AQAANKMSCGLFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12-9-14(24-18-12)10-19-7-5-17(6-8-19)4-3-15(21)20(11-17)13(2)16(22)23/h9,13H,3-8,10-11H2,1-2H3,(H,22,23).
What are the key properties of 2-[9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
2-[9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid has a molecular weight of 335.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is sourced from PubChem (CID 72861458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).