9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one

C21H28N2O3 — CID 72894765

IUPAC9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1CC2(CCC1=O)CCN(C(=O)[C@@H](O)Cc1ccccc1)CC2
InChIInChI=1S/C21H28N2O3/c1-2-12-23-16-21(9-8-19(23)25)10-13-22(14-11-21)20(26)18(24)15-17-6-4-3-5-7-17/h2-7,18,24H,1,8-16H2/t18-/m0/s1
InChIKeyXGEXLJDHBVUJLV-SFHVURJKSA-N
MW356.47 g/mol
LogP2.01
Rot. Bonds5

About 9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one

9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72894765) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72894765
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1CC2(CCC1=O)CCN(C(=O)[C@@H](O)Cc1ccccc1)CC2
InChIInChI=1S/C21H28N2O3/c1-2-12-23-16-21(9-8-19(23)25)10-13-22(14-11-21)20(26)18(24)15-17-6-4-3-5-7-17/h2-7,18,24H,1,8-16H2/t18-/m0/s1
InChIKeyXGEXLJDHBVUJLV-SFHVURJKSA-N
XLogP2.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one (CID 72894765) is 9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one is C=CCN1CC2(CCC1=O)CCN(C(=O)[C@@H](O)Cc1ccccc1)CC2.
What is the InChIKey of 9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is XGEXLJDHBVUJLV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-2-12-23-16-21(9-8-19(23)25)10-13-22(14-11-21)20(26)18(24)15-17-6-4-3-5-7-17/h2-7,18,24H,1,8-16H2/t18-/m0/s1.
What are the key properties of 9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 356.47 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72894765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).