benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C14H13NO3 — CID 22821436

IUPACbenzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OCc1ccccc1)C1=CC[C@H]2CC(=O)N12
InChIInChI=1S/C14H13NO3/c16-13-8-11-6-7-12(15(11)13)14(17)18-9-10-4-2-1-3-5-10/h1-5,7,11H,6,8-9H2/t11-/m0/s1
InChIKeyZYROYXNZYFRYIU-NSHDSACASA-N
MW243.26 g/mol
LogP1.62
Rot. Bonds3

About benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 22821436) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID22821436
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Namebenzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OCc1ccccc1)C1=CC[C@H]2CC(=O)N12
InChIInChI=1S/C14H13NO3/c16-13-8-11-6-7-12(15(11)13)14(17)18-9-10-4-2-1-3-5-10/h1-5,7,11H,6,8-9H2/t11-/m0/s1
InChIKeyZYROYXNZYFRYIU-NSHDSACASA-N
XLogP1.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[hydroxy(oxido)amino]phenyl]methyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 163168366
[4-[hydroxy(oxido)amino]phenyl]methyl 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 163168362
benzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 12796946
potassium;hydride;7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 174326654
benzyl benzoate
CID 2345
benzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131712683
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 123501088
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 22821436) is benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C(OCc1ccccc1)C1=CC[C@H]2CC(=O)N12.
What is the InChIKey of benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is ZYROYXNZYFRYIU-NSHDSACASA-N. The full InChI is InChI=1S/C14H13NO3/c16-13-8-11-6-7-12(15(11)13)14(17)18-9-10-4-2-1-3-5-10/h1-5,7,11H,6,8-9H2/t11-/m0/s1.
What are the key properties of benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 243.26 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 22821436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).