(Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid

C17H19N3O4 — CID 45109158

IUPAC(Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C17H19N3O4/c21-14(6-7-15(22)23)19-10-8-17(9-11-19)16(24)18-12-20(17)13-4-2-1-3-5-13/h1-7H,8-12H2,(H,18,24)(H,22,23)/b7-6-
InChIKeyRXNGIRQISULRQN-SREVYHEPSA-N
MW329.36 g/mol
LogP0.58
Rot. Bonds3

About (Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid

(Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid (PubChem CID 45109158) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid
PubChem CID45109158
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C17H19N3O4/c21-14(6-7-15(22)23)19-10-8-17(9-11-19)16(24)18-12-20(17)13-4-2-1-3-5-13/h1-7H,8-12H2,(H,18,24)(H,22,23)/b7-6-
InChIKeyRXNGIRQISULRQN-SREVYHEPSA-N
XLogP0.58
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid (CID 45109158) is (Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid is O=C(O)/C=C\C(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1.
What is the InChIKey of (Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid?
The InChIKey is RXNGIRQISULRQN-SREVYHEPSA-N. The full InChI is InChI=1S/C17H19N3O4/c21-14(6-7-15(22)23)19-10-8-17(9-11-19)16(24)18-12-20(17)13-4-2-1-3-5-13/h1-7H,8-12H2,(H,18,24)(H,22,23)/b7-6-.
What are the key properties of (Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid?
(Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid has a molecular weight of 329.36 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid is sourced from PubChem (CID 45109158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).