(E)-4-hydroxy-3-methyl-2-[(1R,5S)-3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid

C16H16N2O5 — CID 70492135

IUPAC(E)-4-hydroxy-3-methyl-2-[(1R,5S)-3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid
SMILESC/C(CO)=C(/C(=O)O)N1C(=O)[C@@H]2N=C(c3ccc(C)cc3)O[C@@H]21
InChIInChI=1S/C16H16N2O5/c1-8-3-5-10(6-4-8)13-17-11-14(20)18(15(11)23-13)12(16(21)22)9(2)7-19/h3-6,11,15,19H,7H2,1-2H3,(H,21,22)/b12-9+/t11-,15-/m0/s1
InChIKeyCDTFLYQFNOIUPJ-XNBKRRRXSA-N
MW316.31 g/mol
LogP0.66
Rot. Bonds4

About (E)-4-hydroxy-3-methyl-2-[(1R,5S)-3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid

(E)-4-hydroxy-3-methyl-2-[(1R,5S)-3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid (PubChem CID 70492135) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is (E)-4-hydroxy-3-methyl-2-[(1R,5S)-3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-hydroxy-3-methyl-2-[(1R,5S)-3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid
PubChem CID70492135
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name(E)-4-hydroxy-3-methyl-2-[(1R,5S)-3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid
SMILESC/C(CO)=C(/C(=O)O)N1C(=O)[C@@H]2N=C(c3ccc(C)cc3)O[C@@H]21
InChIInChI=1S/C16H16N2O5/c1-8-3-5-10(6-4-8)13-17-11-14(20)18(15(11)23-13)12(16(21)22)9(2)7-19/h3-6,11,15,19H,7H2,1-2H3,(H,21,22)/b12-9+/t11-,15-/m0/s1
InChIKeyCDTFLYQFNOIUPJ-XNBKRRRXSA-N
XLogP0.66
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-4-hydroxy-3-methyl-2-[(1R,5S)-3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid?
The IUPAC name of (E)-4-hydroxy-3-methyl-2-[(1R,5S)-3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid (CID 70492135) is (E)-4-hydroxy-3-methyl-2-[(1R,5S)-3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-hydroxy-3-methyl-2-[(1R,5S)-3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-hydroxy-3-methyl-2-[(1R,5S)-3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid is C/C(CO)=C(/C(=O)O)N1C(=O)[C@@H]2N=C(c3ccc(C)cc3)O[C@@H]21.
What is the InChIKey of (E)-4-hydroxy-3-methyl-2-[(1R,5S)-3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid?
The InChIKey is CDTFLYQFNOIUPJ-XNBKRRRXSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-8-3-5-10(6-4-8)13-17-11-14(20)18(15(11)23-13)12(16(21)22)9(2)7-19/h3-6,11,15,19H,7H2,1-2H3,(H,21,22)/b12-9+/t11-,15-/m0/s1.
What are the key properties of (E)-4-hydroxy-3-methyl-2-[(1R,5S)-3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid?
(E)-4-hydroxy-3-methyl-2-[(1R,5S)-3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid has a molecular weight of 316.31 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-3-methyl-2-[(1R,5S)-3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoic acid is sourced from PubChem (CID 70492135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).