benzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate

C17H18N2O3 — CID 95988069

IUPACbenzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
SMILESCC1=C[C@@H]2[C@H](C)C(=O)N2N(C(=O)OCc2ccccc2)C=C1
InChIInChI=1S/C17H18N2O3/c1-12-8-9-18(19-15(10-12)13(2)16(19)20)17(21)22-11-14-6-4-3-5-7-14/h3-10,13,15H,11H2,1-2H3/t13-,15+/m0/s1
InChIKeyQPTCWVIDQFAQPU-DZGCQCFKSA-N
MW298.34 g/mol
LogP2.86
Rot. Bonds2

About benzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate

benzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate (PubChem CID 95988069) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is benzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
PubChem CID95988069
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namebenzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
SMILESCC1=C[C@@H]2[C@H](C)C(=O)N2N(C(=O)OCc2ccccc2)C=C1
InChIInChI=1S/C17H18N2O3/c1-12-8-9-18(19-15(10-12)13(2)16(19)20)17(21)22-11-14-6-4-3-5-7-14/h3-10,13,15H,11H2,1-2H3/t13-,15+/m0/s1
InChIKeyQPTCWVIDQFAQPU-DZGCQCFKSA-N
XLogP2.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate?
The IUPAC name of benzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate (CID 95988069) is benzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate.
What is the SMILES notation for benzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate?
The canonical SMILES for benzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate is CC1=C[C@@H]2[C@H](C)C(=O)N2N(C(=O)OCc2ccccc2)C=C1.
What is the InChIKey of benzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate?
The InChIKey is QPTCWVIDQFAQPU-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-8-9-18(19-15(10-12)13(2)16(19)20)17(21)22-11-14-6-4-3-5-7-14/h3-10,13,15H,11H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of benzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate?
benzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (7R,8S)-5,8-dimethyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate is sourced from PubChem (CID 95988069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).