(4R,5S)-3-methylidene-4-phenyl-7-oxa-1-azaspiro[4.4]nonane-2,6-dione

C14H13NO3 — CID 102306879

IUPAC(4R,5S)-3-methylidene-4-phenyl-7-oxa-1-azaspiro[4.4]nonane-2,6-dione
SMILESC=C1C(=O)N[C@@]2(CCOC2=O)[C@@H]1c1ccccc1
InChIInChI=1S/C14H13NO3/c1-9-11(10-5-3-2-4-6-10)14(15-12(9)16)7-8-18-13(14)17/h2-6,11H,1,7-8H2,(H,15,16)/t11-,14-/m0/s1
InChIKeyUILFTVBTSWVWOA-FZMZJTMJSA-N
MW243.26 g/mol
LogP1.14
Rot. Bonds1

About (4R,5S)-3-methylidene-4-phenyl-7-oxa-1-azaspiro[4.4]nonane-2,6-dione

(4R,5S)-3-methylidene-4-phenyl-7-oxa-1-azaspiro[4.4]nonane-2,6-dione (PubChem CID 102306879) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is (4R,5S)-3-methylidene-4-phenyl-7-oxa-1-azaspiro[4.4]nonane-2,6-dione.

Molecular Properties

Compound Name(4R,5S)-3-methylidene-4-phenyl-7-oxa-1-azaspiro[4.4]nonane-2,6-dione
PubChem CID102306879
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name(4R,5S)-3-methylidene-4-phenyl-7-oxa-1-azaspiro[4.4]nonane-2,6-dione
SMILESC=C1C(=O)N[C@@]2(CCOC2=O)[C@@H]1c1ccccc1
InChIInChI=1S/C14H13NO3/c1-9-11(10-5-3-2-4-6-10)14(15-12(9)16)7-8-18-13(14)17/h2-6,11H,1,7-8H2,(H,15,16)/t11-,14-/m0/s1
InChIKeyUILFTVBTSWVWOA-FZMZJTMJSA-N
XLogP1.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4R,5S)-3-methylidene-4-phenyl-7-oxa-1-azaspiro[4.4]nonane-2,6-dione?
The IUPAC name of (4R,5S)-3-methylidene-4-phenyl-7-oxa-1-azaspiro[4.4]nonane-2,6-dione (CID 102306879) is (4R,5S)-3-methylidene-4-phenyl-7-oxa-1-azaspiro[4.4]nonane-2,6-dione.
What is the SMILES notation for (4R,5S)-3-methylidene-4-phenyl-7-oxa-1-azaspiro[4.4]nonane-2,6-dione?
The canonical SMILES for (4R,5S)-3-methylidene-4-phenyl-7-oxa-1-azaspiro[4.4]nonane-2,6-dione is C=C1C(=O)N[C@@]2(CCOC2=O)[C@@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-3-methylidene-4-phenyl-7-oxa-1-azaspiro[4.4]nonane-2,6-dione?
The InChIKey is UILFTVBTSWVWOA-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H13NO3/c1-9-11(10-5-3-2-4-6-10)14(15-12(9)16)7-8-18-13(14)17/h2-6,11H,1,7-8H2,(H,15,16)/t11-,14-/m0/s1.
What are the key properties of (4R,5S)-3-methylidene-4-phenyl-7-oxa-1-azaspiro[4.4]nonane-2,6-dione?
(4R,5S)-3-methylidene-4-phenyl-7-oxa-1-azaspiro[4.4]nonane-2,6-dione has a molecular weight of 243.26 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-methylidene-4-phenyl-7-oxa-1-azaspiro[4.4]nonane-2,6-dione is sourced from PubChem (CID 102306879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).