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

C15H13N3O7 — CID 70572342

IUPAC(2R)-3-(nitrooxymethyl)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)but-3-enoic acid
SMILESC=C(CO[N+](=O)[O-])[C@H](C(=O)O)N1C(=O)C2N=C(c3ccccc3)OC21
InChIInChI=1S/C15H13N3O7/c1-8(7-24-18(22)23)11(15(20)21)17-13(19)10-14(17)25-12(16-10)9-5-3-2-4-6-9/h2-6,10-11,14H,1,7H2,(H,20,21)/t10?,11-,14?/m1/s1
InChIKeyHTWJDFMQNKRLMW-IQLKVPPVSA-N
MW347.28 g/mol
LogP0.22
Rot. Bonds7

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

(2R)-3-(nitrooxymethyl)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)but-3-enoic acid (PubChem CID 70572342) has the molecular formula C15H13N3O7 and a molecular weight of 347.28 g/mol. Its IUPAC name is (2R)-3-(nitrooxymethyl)-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-(nitrooxymethyl)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)but-3-enoic acid
PubChem CID70572342
Molecular FormulaC15H13N3O7
Molecular Weight347.28 g/mol
Exact Mass347.08
IUPAC Name(2R)-3-(nitrooxymethyl)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)but-3-enoic acid
SMILESC=C(CO[N+](=O)[O-])[C@H](C(=O)O)N1C(=O)C2N=C(c3ccccc3)OC21
InChIInChI=1S/C15H13N3O7/c1-8(7-24-18(22)23)11(15(20)21)17-13(19)10-14(17)25-12(16-10)9-5-3-2-4-6-9/h2-6,10-11,14H,1,7H2,(H,20,21)/t10?,11-,14?/m1/s1
InChIKeyHTWJDFMQNKRLMW-IQLKVPPVSA-N
XLogP0.22
TPSA131.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(nitrooxymethyl)-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-(nitrooxymethyl)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)but-3-enoic acid (CID 70572342) is (2R)-3-(nitrooxymethyl)-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-(nitrooxymethyl)-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-(nitrooxymethyl)-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(CO[N+](=O)[O-])[C@H](C(=O)O)N1C(=O)C2N=C(c3ccccc3)OC21.
What is the InChIKey of (2R)-3-(nitrooxymethyl)-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 HTWJDFMQNKRLMW-IQLKVPPVSA-N. The full InChI is InChI=1S/C15H13N3O7/c1-8(7-24-18(22)23)11(15(20)21)17-13(19)10-14(17)25-12(16-10)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-(nitrooxymethyl)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)but-3-enoic acid?
(2R)-3-(nitrooxymethyl)-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 347.28 g/mol, XLogP of 0.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(nitrooxymethyl)-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 70572342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).