2-[(5R)-2-methoxycarbonyloxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid

C12H13NO7 — CID 118158337

IUPAC2-[(5R)-2-methoxycarbonyloxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid
SMILESC=CCC(C(=O)O)=C1O[C@@H]2CC(=O)N2C1OC(=O)OC
InChIInChI=1S/C12H13NO7/c1-3-4-6(11(15)16)9-10(20-12(17)18-2)13-7(14)5-8(13)19-9/h3,8,10H,1,4-5H2,2H3,(H,15,16)/t8-,10?/m1/s1
InChIKeyMKXYMJVZEXUDLM-HNHGDDPOSA-N
MW283.24 g/mol
LogP0.60
Rot. Bonds4

About 2-[(5R)-2-methoxycarbonyloxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid

2-[(5R)-2-methoxycarbonyloxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid (PubChem CID 118158337) has the molecular formula C12H13NO7 and a molecular weight of 283.24 g/mol. Its IUPAC name is 2-[(5R)-2-methoxycarbonyloxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(5R)-2-methoxycarbonyloxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid
PubChem CID118158337
Molecular FormulaC12H13NO7
Molecular Weight283.24 g/mol
Exact Mass283.07
IUPAC Name2-[(5R)-2-methoxycarbonyloxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid
SMILESC=CCC(C(=O)O)=C1O[C@@H]2CC(=O)N2C1OC(=O)OC
InChIInChI=1S/C12H13NO7/c1-3-4-6(11(15)16)9-10(20-12(17)18-2)13-7(14)5-8(13)19-9/h3,8,10H,1,4-5H2,2H3,(H,15,16)/t8-,10?/m1/s1
InChIKeyMKXYMJVZEXUDLM-HNHGDDPOSA-N
XLogP0.60
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-2-methoxycarbonyloxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid?
The IUPAC name of 2-[(5R)-2-methoxycarbonyloxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid (CID 118158337) is 2-[(5R)-2-methoxycarbonyloxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid.
What is the SMILES notation for 2-[(5R)-2-methoxycarbonyloxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid?
The canonical SMILES for 2-[(5R)-2-methoxycarbonyloxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid is C=CCC(C(=O)O)=C1O[C@@H]2CC(=O)N2C1OC(=O)OC.
What is the InChIKey of 2-[(5R)-2-methoxycarbonyloxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid?
The InChIKey is MKXYMJVZEXUDLM-HNHGDDPOSA-N. The full InChI is InChI=1S/C12H13NO7/c1-3-4-6(11(15)16)9-10(20-12(17)18-2)13-7(14)5-8(13)19-9/h3,8,10H,1,4-5H2,2H3,(H,15,16)/t8-,10?/m1/s1.
What are the key properties of 2-[(5R)-2-methoxycarbonyloxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid?
2-[(5R)-2-methoxycarbonyloxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid has a molecular weight of 283.24 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-2-methoxycarbonyloxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pent-4-enoic acid is sourced from PubChem (CID 118158337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).