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

C15H13IN2O4 — CID 22812132

IUPAC(2R)-3-(iodomethyl)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)but-3-enoic acid
SMILESC=C(CI)[C@H](C(=O)O)N1C(=O)C2N=C(c3ccccc3)OC21
InChIInChI=1S/C15H13IN2O4/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?/m1/s1
InChIKeyWOEYMUJCKBULAZ-IQLKVPPVSA-N
MW412.18 g/mol
LogP1.44
Rot. Bonds5

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

(2R)-3-(iodomethyl)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)but-3-enoic acid (PubChem CID 22812132) has the molecular formula C15H13IN2O4 and a molecular weight of 412.18 g/mol. Its IUPAC name is (2R)-3-(iodomethyl)-2-(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-(iodomethyl)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)but-3-enoic acid
PubChem CID22812132
Molecular FormulaC15H13IN2O4
Molecular Weight412.18 g/mol
Exact Mass411.99
IUPAC Name(2R)-3-(iodomethyl)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)but-3-enoic acid
SMILESC=C(CI)[C@H](C(=O)O)N1C(=O)C2N=C(c3ccccc3)OC21
InChIInChI=1S/C15H13IN2O4/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?/m1/s1
InChIKeyWOEYMUJCKBULAZ-IQLKVPPVSA-N
XLogP1.44
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.18
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(iodomethyl)-2-(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-(iodomethyl)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)but-3-enoic acid (CID 22812132) is (2R)-3-(iodomethyl)-2-(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-(iodomethyl)-2-(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-(iodomethyl)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)but-3-enoic acid is C=C(CI)[C@H](C(=O)O)N1C(=O)C2N=C(c3ccccc3)OC21.
What is the InChIKey of (2R)-3-(iodomethyl)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)but-3-enoic acid?
The InChIKey is WOEYMUJCKBULAZ-IQLKVPPVSA-N. The full InChI is InChI=1S/C15H13IN2O4/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?/m1/s1.
What are the key properties of (2R)-3-(iodomethyl)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)but-3-enoic acid?
(2R)-3-(iodomethyl)-2-(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 412.18 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(iodomethyl)-2-(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 22812132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).