benzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C15H15ClN2O4 — CID 57168769

IUPACbenzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESNC1C(=O)N2C(C(=O)OCc3ccccc3)=C(CCl)COC12
InChIInChI=1S/C15H15ClN2O4/c16-6-10-8-21-14-11(17)13(19)18(14)12(10)15(20)22-7-9-4-2-1-3-5-9/h1-5,11,14H,6-8,17H2
InChIKeyYAKBGAUNSQJHSE-UHFFFAOYSA-N
MW322.75 g/mol
LogP0.75
Rot. Bonds4

About benzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57168769) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is benzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID57168769
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Namebenzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESNC1C(=O)N2C(C(=O)OCc3ccccc3)=C(CCl)COC12
InChIInChI=1S/C15H15ClN2O4/c16-6-10-8-21-14-11(17)13(19)18(14)12(10)15(20)22-7-9-4-2-1-3-5-9/h1-5,11,14H,6-8,17H2
InChIKeyYAKBGAUNSQJHSE-UHFFFAOYSA-N
XLogP0.75
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze benzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 44513555
[4-(hydroxymethyl)phenyl]methyl 3-(chloromethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 162293861
(4-methoxyphenyl)methyl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22838419
benzhydryl (6S,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54180736
benzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14315408
(3-chloro-4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 121422672
benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22821436
benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 123501088
(4-methoxyphenyl)methyl (6R,7R)-7-amino-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15018330
(4-methoxyphenyl)methyl (6S)-7-acetamido-3-(chloromethyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70388444
benzyl benzoate
CID 2345
benzyl (3S)-4-(2-chloro-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate
CID 141279913

Frequently Asked Questions

What is the IUPAC name of benzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57168769) is benzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NC1C(=O)N2C(C(=O)OCc3ccccc3)=C(CCl)COC12.
What is the InChIKey of benzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is YAKBGAUNSQJHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4/c16-6-10-8-21-14-11(17)13(19)18(14)12(10)15(20)22-7-9-4-2-1-3-5-9/h1-5,11,14H,6-8,17H2.
What are the key properties of benzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 322.75 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57168769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).