benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

C13H14N2O3 — CID 10658069

IUPACbenzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C1N[C@@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIInChI=1S/C13H14N2O3/c16-12-11-10(14-12)6-7-15(11)13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16)/t10-,11+/m1/s1
InChIKeyBHKVXOPDTQEZGD-MNOVXSKESA-N
MW246.27 g/mol
LogP0.90
Rot. Bonds2

About benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10658069) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID10658069
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namebenzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C1N[C@@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIInChI=1S/C13H14N2O3/c16-12-11-10(14-12)6-7-15(11)13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16)/t10-,11+/m1/s1
InChIKeyBHKVXOPDTQEZGD-MNOVXSKESA-N
XLogP0.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70017837
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574
benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate
CID 167736790
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl (2S)-2-methyl-3-oxopiperazine-1-carboxylate
CID 54227046
benzyl (1S,5S)-2,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 124679814
benzyl (2R)-2-methyl-3-oxopiperazine-1-carboxylate
CID 72699156
tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
CID 10648165

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (CID 10658069) is benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is O=C1N[C@@H]2CCN(C(=O)OCc3ccccc3)[C@H]12.
What is the InChIKey of benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is BHKVXOPDTQEZGD-MNOVXSKESA-N. The full InChI is InChI=1S/C13H14N2O3/c16-12-11-10(14-12)6-7-15(11)13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16)/t10-,11+/m1/s1.
What are the key properties of benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10658069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).