2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

C18H29N3O4 — CID 72926901

About 2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (PubChem CID 72926901) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• PubChem CID: 72926901
• Molecular Formula: C18H29N3O4
• Molecular Weight: 351.45 g/mol
• Exact Mass: 351.22
• IUPAC Name: 2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• SMILES: CC(C(=O)O)N1CC2(CCC1=O)CCN(C(=O)CN1CCCC1)CC2
• InChI: InChI=1S/C18H29N3O4/c1-14(17(24)25)21-13-18(5-4-15(21)22)6-10-20(11-7-18)16(23)12-19-8-2-3-9-19/h14H,2-13H2,1H3,(H,24,25)
• InChIKey: OIHGLXJZUZXKKB-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.45
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?

The IUPAC name of 2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (CID 72926901) is 2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.

What is the SMILES notation for 2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?

The canonical SMILES for 2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is CC(C(=O)O)N1CC2(CCC1=O)CCN(C(=O)CN1CCCC1)CC2.

What is the InChIKey of 2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?

The InChIKey is OIHGLXJZUZXKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-14(17(24)25)21-13-18(5-4-15(21)22)6-10-20(11-7-18)16(23)12-19-8-2-3-9-19/h14H,2-13H2,1H3,(H,24,25).

What are the key properties of 2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?

2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid has a molecular weight of 351.45 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is sourced from PubChem (CID 72926901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).