1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid

C17H25N3O5 — CID 122114279

IUPAC1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)CCN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C17H25N3O5/c1-11-4-5-12(14(22)23)10-20(11)13(21)6-9-19-15(24)17(18-16(19)25)7-2-3-8-17/h11-12H,2-10H2,1H3,(H,18,25)(H,22,23)
InChIKeyDHMFFLZECGIQMJ-UHFFFAOYSA-N
MW351.40 g/mol
LogP0.95
Rot. Bonds4

About 1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid

1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122114279) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122114279
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)CCN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C17H25N3O5/c1-11-4-5-12(14(22)23)10-20(11)13(21)6-9-19-15(24)17(18-16(19)25)7-2-3-8-17/h11-12H,2-10H2,1H3,(H,18,25)(H,22,23)
InChIKeyDHMFFLZECGIQMJ-UHFFFAOYSA-N
XLogP0.95
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid (CID 122114279) is 1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)CCN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of 1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is DHMFFLZECGIQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-11-4-5-12(14(22)23)10-20(11)13(21)6-9-19-15(24)17(18-16(19)25)7-2-3-8-17/h11-12H,2-10H2,1H3,(H,18,25)(H,22,23).
What are the key properties of 1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid?
1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122114279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).