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 57262390

IUPAC4-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
SMILESCC(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)/t11-,15-/m0/s1
InChIKeyCDTFLYQFNOIUPJ-NHYWBVRUSA-N
MW316.31 g/mol
LogP0.66
Rot. Bonds4

About 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

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 57262390) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 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 Name4-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 CID57262390
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name4-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
SMILESCC(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)/t11-,15-/m0/s1
InChIKeyCDTFLYQFNOIUPJ-NHYWBVRUSA-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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Related Compounds

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CID 12805053
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CID 12492922
CID 12492922
CID 12492923
CID 12492923
CID 12805051
CID 12805051
CID 12911974
CID 12911974
CID 12961433
CID 12961433
CID 13019670
CID 13019670
CID 13274468
CID 13274468
CID 13276946
CID 13276946
CID 13276947
CID 13276947
CID 14261715
CID 14261715

Frequently Asked Questions

What is the IUPAC name of 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 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 57262390) is 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 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 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 CC(CO)=C(C(=O)O)N1C(=O)[C@@H]2N=C(c3ccc(C)cc3)O[C@@H]21.
What is the InChIKey of 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-NHYWBVRUSA-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)/t11-,15-/m0/s1.
What are the key properties of 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?
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 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 57262390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).