(2R)-3-(chloromethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid

C15H13ClN2O4 — CID 22816221

IUPAC(2R)-3-(chloromethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
SMILESC=C(CCl)[C@H](C(=O)O)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C15H13ClN2O4/c1-8(7-16)11(15(20)21)18-13(19)10-14(18)22-12(17-10)9-5-3-2-4-6-9/h2-6,10-11,14H,1,7H2,(H,20,21)/t10-,11+,14-/m0/s1
InChIKeyFONWQSCKPRAPNM-WDMOLILDSA-N
MW320.73 g/mol
LogP1.25
Rot. Bonds5

About (2R)-3-(chloromethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid

(2R)-3-(chloromethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid (PubChem CID 22816221) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is (2R)-3-(chloromethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid.

Molecular Properties

Compound Name(2R)-3-(chloromethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
PubChem CID22816221
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name(2R)-3-(chloromethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
SMILESC=C(CCl)[C@H](C(=O)O)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C15H13ClN2O4/c1-8(7-16)11(15(20)21)18-13(19)10-14(18)22-12(17-10)9-5-3-2-4-6-9/h2-6,10-11,14H,1,7H2,(H,20,21)/t10-,11+,14-/m0/s1
InChIKeyFONWQSCKPRAPNM-WDMOLILDSA-N
XLogP1.25
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(chloromethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
The IUPAC name of (2R)-3-(chloromethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid (CID 22816221) is (2R)-3-(chloromethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid.
What is the SMILES notation for (2R)-3-(chloromethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
The canonical SMILES for (2R)-3-(chloromethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid is C=C(CCl)[C@H](C(=O)O)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21.
What is the InChIKey of (2R)-3-(chloromethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
The InChIKey is FONWQSCKPRAPNM-WDMOLILDSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c1-8(7-16)11(15(20)21)18-13(19)10-14(18)22-12(17-10)9-5-3-2-4-6-9/h2-6,10-11,14H,1,7H2,(H,20,21)/t10-,11+,14-/m0/s1.
What are the key properties of (2R)-3-(chloromethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
(2R)-3-(chloromethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid has a molecular weight of 320.73 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(chloromethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid is sourced from PubChem (CID 22816221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).