(2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C12H12N2O5 — CID 70483968

IUPAC(2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOC(=O)/C=C1/C[C@H]2O/C(=C\CC#N)[C@H](C(=O)O)N12
InChIInChI=1S/C12H12N2O5/c1-18-10(15)6-7-5-9-14(7)11(12(16)17)8(19-9)3-2-4-13/h3,6,9,11H,2,5H2,1H3,(H,16,17)/b7-6-,8-3-/t9-,11-/m1/s1
InChIKeyDYQRDHSXDGFKGE-UDFYLMFKSA-N
MW264.24 g/mol
LogP0.36
Rot. Bonds3

About (2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70483968) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is (2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70483968
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name(2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOC(=O)/C=C1/C[C@H]2O/C(=C\CC#N)[C@H](C(=O)O)N12
InChIInChI=1S/C12H12N2O5/c1-18-10(15)6-7-5-9-14(7)11(12(16)17)8(19-9)3-2-4-13/h3,6,9,11H,2,5H2,1H3,(H,16,17)/b7-6-,8-3-/t9-,11-/m1/s1
InChIKeyDYQRDHSXDGFKGE-UDFYLMFKSA-N
XLogP0.36
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70483968) is (2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COC(=O)/C=C1/C[C@H]2O/C(=C\CC#N)[C@H](C(=O)O)N12.
What is the InChIKey of (2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is DYQRDHSXDGFKGE-UDFYLMFKSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-18-10(15)6-7-5-9-14(7)11(12(16)17)8(19-9)3-2-4-13/h3,6,9,11H,2,5H2,1H3,(H,16,17)/b7-6-,8-3-/t9-,11-/m1/s1.
What are the key properties of (2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70483968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).