3-(hydroxymethyl)-2-[7-oxo-3-(phenoxymethyl)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid

C16H16N2O6 — CID 23322559

IUPAC3-(hydroxymethyl)-2-[7-oxo-3-(phenoxymethyl)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
SMILESC=C(CO)C(C(=O)O)N1C(=O)C2N=C(COc3ccccc3)OC21
InChIInChI=1S/C16H16N2O6/c1-9(7-19)13(16(21)22)18-14(20)12-15(18)24-11(17-12)8-23-10-5-3-2-4-6-10/h2-6,12-13,15,19H,1,7-8H2,(H,21,22)
InChIKeyBAAOXOSTGGEUKQ-UHFFFAOYSA-N
MW332.31 g/mol
LogP0.03
Rot. Bonds7

About 3-(hydroxymethyl)-2-[7-oxo-3-(phenoxymethyl)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid

3-(hydroxymethyl)-2-[7-oxo-3-(phenoxymethyl)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid (PubChem CID 23322559) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2-[7-oxo-3-(phenoxymethyl)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-2-[7-oxo-3-(phenoxymethyl)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
PubChem CID23322559
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name3-(hydroxymethyl)-2-[7-oxo-3-(phenoxymethyl)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
SMILESC=C(CO)C(C(=O)O)N1C(=O)C2N=C(COc3ccccc3)OC21
InChIInChI=1S/C16H16N2O6/c1-9(7-19)13(16(21)22)18-14(20)12-15(18)24-11(17-12)8-23-10-5-3-2-4-6-10/h2-6,12-13,15,19H,1,7-8H2,(H,21,22)
InChIKeyBAAOXOSTGGEUKQ-UHFFFAOYSA-N
XLogP0.03
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(hydroxymethyl)-2-[7-oxo-3-(phenoxymethyl)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
The IUPAC name of 3-(hydroxymethyl)-2-[7-oxo-3-(phenoxymethyl)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid (CID 23322559) is 3-(hydroxymethyl)-2-[7-oxo-3-(phenoxymethyl)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid.
What is the SMILES notation for 3-(hydroxymethyl)-2-[7-oxo-3-(phenoxymethyl)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
The canonical SMILES for 3-(hydroxymethyl)-2-[7-oxo-3-(phenoxymethyl)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid is C=C(CO)C(C(=O)O)N1C(=O)C2N=C(COc3ccccc3)OC21.
What is the InChIKey of 3-(hydroxymethyl)-2-[7-oxo-3-(phenoxymethyl)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
The InChIKey is BAAOXOSTGGEUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-9(7-19)13(16(21)22)18-14(20)12-15(18)24-11(17-12)8-23-10-5-3-2-4-6-10/h2-6,12-13,15,19H,1,7-8H2,(H,21,22).
What are the key properties of 3-(hydroxymethyl)-2-[7-oxo-3-(phenoxymethyl)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
3-(hydroxymethyl)-2-[7-oxo-3-(phenoxymethyl)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid has a molecular weight of 332.31 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2-[7-oxo-3-(phenoxymethyl)-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid is sourced from PubChem (CID 23322559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).