7-hydroxyimino-5-[(1S)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one

C14H16N2O2 — CID 160687276

IUPAC7-hydroxyimino-5-[(1S)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one
SMILESC[C@@H](c1ccccc1)N1CC(=NO)C2(CC2)C1=O
InChIInChI=1S/C14H16N2O2/c1-10(11-5-3-2-4-6-11)16-9-12(15-18)14(7-8-14)13(16)17/h2-6,10,18H,7-9H2,1H3/t10-/m0/s1
InChIKeyTZVBRWDQDXWCNE-JTQLQIEISA-N
MW244.29 g/mol
LogP2.20
Rot. Bonds2

About 7-hydroxyimino-5-[(1S)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one

7-hydroxyimino-5-[(1S)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one (PubChem CID 160687276) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 7-hydroxyimino-5-[(1S)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one.

Molecular Properties

Compound Name7-hydroxyimino-5-[(1S)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one
PubChem CID160687276
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name7-hydroxyimino-5-[(1S)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one
SMILESC[C@@H](c1ccccc1)N1CC(=NO)C2(CC2)C1=O
InChIInChI=1S/C14H16N2O2/c1-10(11-5-3-2-4-6-11)16-9-12(15-18)14(7-8-14)13(16)17/h2-6,10,18H,7-9H2,1H3/t10-/m0/s1
InChIKeyTZVBRWDQDXWCNE-JTQLQIEISA-N
XLogP2.20
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-hydroxyimino-3,3-dimethyl-1-(1-phenylethyl)pyrrolidin-2-one
CID 19354256
6-[(1R)-1-phenylethyl]-6-azaspiro[3.4]octane-5,8-dione
CID 10681694
9-(1-phenylethyl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64957690
(8Z)-6-benzyl-8-hydroxyimino-6-azaspiro[3.4]octan-5-one
CID 10681742
4-(1-phenylethyl)-1,3-dihydroquinoxalin-2-one
CID 117006573
(4R)-4-hydroxy-3,3-dimethyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 99770501
3,4-dimethyl-1-(1-phenylethyl)-2H-pyrrol-5-one
CID 20820546
2-[4-oxo-5-[(1R)-1-phenylethyl]-5-azaspiro[2.4]heptan-7-yl]acetic acid
CID 143324738
(1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 102533006
(4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 10263949
3-(1-aminoethyl)-1-(1-phenylethyl)-2H-pyrrol-5-one
CID 123767911
4-fluoro-3-methyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one
CID 142135206

Frequently Asked Questions

What is the IUPAC name of 7-hydroxyimino-5-[(1S)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one?
The IUPAC name of 7-hydroxyimino-5-[(1S)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one (CID 160687276) is 7-hydroxyimino-5-[(1S)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one.
What is the SMILES notation for 7-hydroxyimino-5-[(1S)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one?
The canonical SMILES for 7-hydroxyimino-5-[(1S)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one is C[C@@H](c1ccccc1)N1CC(=NO)C2(CC2)C1=O.
What is the InChIKey of 7-hydroxyimino-5-[(1S)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one?
The InChIKey is TZVBRWDQDXWCNE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10(11-5-3-2-4-6-11)16-9-12(15-18)14(7-8-14)13(16)17/h2-6,10,18H,7-9H2,1H3/t10-/m0/s1.
What are the key properties of 7-hydroxyimino-5-[(1S)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one?
7-hydroxyimino-5-[(1S)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one has a molecular weight of 244.29 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxyimino-5-[(1S)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one is sourced from PubChem (CID 160687276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).