benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate

C20H17NO4 — CID 70589039

IUPACbenzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
SMILESO=C(OCc1ccccc1)/C(=C1\CN2C(=O)CC2O1)c1ccccc1
InChIInChI=1S/C20H17NO4/c22-17-11-18-21(17)12-16(25-18)19(15-9-5-2-6-10-15)20(23)24-13-14-7-3-1-4-8-14/h1-10,18H,11-13H2/b19-16+
InChIKeyKHDKJBMUJGFSAB-KNTRCKAVSA-N
MW335.36 g/mol
LogP2.73
Rot. Bonds4

About benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate

benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate (PubChem CID 70589039) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate.

Molecular Properties

Compound Namebenzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
PubChem CID70589039
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Namebenzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
SMILESO=C(OCc1ccccc1)/C(=C1\CN2C(=O)CC2O1)c1ccccc1
InChIInChI=1S/C20H17NO4/c22-17-11-18-21(17)12-16(25-18)19(15-9-5-2-6-10-15)20(23)24-13-14-7-3-1-4-8-14/h1-10,18H,11-13H2/b19-16+
InChIKeyKHDKJBMUJGFSAB-KNTRCKAVSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate
CID 54494614
benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
CID 70590733
benzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate
CID 70570164
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
(2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid
CID 11779889
benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 123501088
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 70345313
benzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 11487479
benzyl benzoate
CID 2345
benzyl (5S)-3-oxo-5-propan-2-yl-1,2-oxazolidine-2-carboxylate
CID 11288508
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488

Frequently Asked Questions

What is the IUPAC name of benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate?
The IUPAC name of benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate (CID 70589039) is benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate.
What is the SMILES notation for benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate?
The canonical SMILES for benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate is O=C(OCc1ccccc1)/C(=C1\CN2C(=O)CC2O1)c1ccccc1.
What is the InChIKey of benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate?
The InChIKey is KHDKJBMUJGFSAB-KNTRCKAVSA-N. The full InChI is InChI=1S/C20H17NO4/c22-17-11-18-21(17)12-16(25-18)19(15-9-5-2-6-10-15)20(23)24-13-14-7-3-1-4-8-14/h1-10,18H,11-13H2/b19-16+.
What are the key properties of benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate?
benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate has a molecular weight of 335.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate is sourced from PubChem (CID 70589039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).