benzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H19NO4 — CID 12796946

IUPACbenzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)(O)C1C(=O)N2C(C(=O)OCc3ccccc3)=CCC12
InChIInChI=1S/C17H19NO4/c1-17(2,21)14-12-8-9-13(18(12)15(14)19)16(20)22-10-11-6-4-3-5-7-11/h3-7,9,12,14,21H,8,10H2,1-2H3
InChIKeyGQKHFFZBHKJNGL-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.62
Rot. Bonds4

About benzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

benzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 12796946) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is benzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID12796946
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namebenzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)(O)C1C(=O)N2C(C(=O)OCc3ccccc3)=CCC12
InChIInChI=1S/C17H19NO4/c1-17(2,21)14-12-8-9-13(18(12)15(14)19)16(20)22-10-11-6-4-3-5-7-11/h3-7,9,12,14,21H,8,10H2,1-2H3
InChIKeyGQKHFFZBHKJNGL-UHFFFAOYSA-N
XLogP1.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22821436
(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11091424
benzyl benzoate
CID 2345
(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57008723
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 3-tert-butylbenzoate
CID 59132221
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl acetate;benzyl benzoate
CID 158805672

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of benzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 12796946) is benzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for benzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for benzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(C)(O)C1C(=O)N2C(C(=O)OCc3ccccc3)=CCC12.
What is the InChIKey of benzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is GQKHFFZBHKJNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(2,21)14-12-8-9-13(18(12)15(14)19)16(20)22-10-11-6-4-3-5-7-11/h3-7,9,12,14,21H,8,10H2,1-2H3.
What are the key properties of benzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
benzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 12796946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).