(3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H16NO6- — CID 140594480

IUPAC(3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(O)/C(CCCc1ccccc1)=C1/O[C@@H]2CC(=O)N2C1C(=O)[O-]
InChIInChI=1S/C17H17NO6/c19-12-9-13-18(12)14(17(22)23)15(24-13)11(16(20)21)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,13-14H,4,7-9H2,(H,20,21)(H,22,23)/p-1/b15-11+/t13-,14?/m1/s1
InChIKeyQFQGHMIKPVIACD-QRKGDTLOSA-M
MW330.32 g/mol
LogP0.06
Rot. Bonds6

About (3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

(3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 140594480) has the molecular formula C17H16NO6- and a molecular weight of 330.32 g/mol. Its IUPAC name is (3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID140594480
Molecular FormulaC17H16NO6-
Molecular Weight330.32 g/mol
Exact Mass330.10
IUPAC Name(3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(O)/C(CCCc1ccccc1)=C1/O[C@@H]2CC(=O)N2C1C(=O)[O-]
InChIInChI=1S/C17H17NO6/c19-12-9-13-18(12)14(17(22)23)15(24-13)11(16(20)21)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,13-14H,4,7-9H2,(H,20,21)(H,22,23)/p-1/b15-11+/t13-,14?/m1/s1
InChIKeyQFQGHMIKPVIACD-QRKGDTLOSA-M
XLogP0.06
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate
CID 158153298
benzyl (3Z,5R)-3-[(E)-1-hydroxy-5-phenylpent-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 118987482
benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
CID 70590733
lithium 4-phenylbutanoate
CID 50923149
calcium bis(4-phenylbutanoate)
CID 11187721
1-cyclohexyl-4-phenylbutan-1-one
CID 11481636
N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-4-phenylbutanamide
CID 95985193
N-[(1S,2S)-2-methoxycyclopentyl]-4-phenylbutanamide
CID 96541296
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
3-[1-(3-phenylpropyl)pyrrolidin-2-yl]propanoic acid
CID 82183365
(1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one
CID 11777243
1-(oxazinan-2-yl)-4-phenylbutan-1-one
CID 113375900

Frequently Asked Questions

What is the IUPAC name of (3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 140594480) is (3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C(O)/C(CCCc1ccccc1)=C1/O[C@@H]2CC(=O)N2C1C(=O)[O-].
What is the InChIKey of (3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is QFQGHMIKPVIACD-QRKGDTLOSA-M. The full InChI is InChI=1S/C17H17NO6/c19-12-9-13-18(12)14(17(22)23)15(24-13)11(16(20)21)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,13-14H,4,7-9H2,(H,20,21)(H,22,23)/p-1/b15-11+/t13-,14?/m1/s1.
What are the key properties of (3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 330.32 g/mol, XLogP of 0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R)-3-(1-carboxy-4-phenylbutylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 140594480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).