4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoate

C16H16N3O4- — CID 2643535

IUPAC4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoate
SMILESO=C([O-])c1ccc(C=NN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIInChI=1S/C16H17N3O4/c20-13(21)12-6-4-11(5-7-12)10-17-19-14(22)16(18-15(19)23)8-2-1-3-9-16/h4-7,10H,1-3,8-9H2,(H,18,23)(H,20,21)/p-1
InChIKeyAAYGZWAPGSZKLR-UHFFFAOYSA-M
MW314.32 g/mol
LogP0.64
Rot. Bonds3

About 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoate

4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoate (PubChem CID 2643535) has the molecular formula C16H16N3O4- and a molecular weight of 314.32 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoate.

Molecular Properties

Compound Name4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoate
PubChem CID2643535
Molecular FormulaC16H16N3O4-
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoate
SMILESO=C([O-])c1ccc(C=NN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIInChI=1S/C16H17N3O4/c20-13(21)12-6-4-11(5-7-12)10-17-19-14(22)16(18-15(19)23)8-2-1-3-9-16/h4-7,10H,1-3,8-9H2,(H,18,23)(H,20,21)/p-1
InChIKeyAAYGZWAPGSZKLR-UHFFFAOYSA-M
XLogP0.64
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoate?
The IUPAC name of 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoate (CID 2643535) is 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoate.
What is the SMILES notation for 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoate?
The canonical SMILES for 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoate is O=C([O-])c1ccc(C=NN2C(=O)NC3(CCCCC3)C2=O)cc1.
What is the InChIKey of 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoate?
The InChIKey is AAYGZWAPGSZKLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N3O4/c20-13(21)12-6-4-11(5-7-12)10-17-19-14(22)16(18-15(19)23)8-2-1-3-9-16/h4-7,10H,1-3,8-9H2,(H,18,23)(H,20,21)/p-1.
What are the key properties of 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoate?
4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoate has a molecular weight of 314.32 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)iminomethyl]benzoate is sourced from PubChem (CID 2643535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).