(6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H14N2O5 — CID 56614451

IUPAC(6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCOC(=O)C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2CC1
InChIInChI=1S/C11H14N2O5/c1-2-18-11(17)5-3-4-6-7(12)9(14)13(6)8(5)10(15)16/h6-7H,2-4,12H2,1H3,(H,15,16)/t6-,7-/m0/s1
InChIKeyGFBDYTBJSDNQBR-BQBZGAKWSA-N
MW254.24 g/mol
LogP-0.78
Rot. Bonds3

About (6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56614451) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is (6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID56614451
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name(6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCOC(=O)C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2CC1
InChIInChI=1S/C11H14N2O5/c1-2-18-11(17)5-3-4-6-7(12)9(14)13(6)8(5)10(15)16/h6-7H,2-4,12H2,1H3,(H,15,16)/t6-,7-/m0/s1
InChIKeyGFBDYTBJSDNQBR-BQBZGAKWSA-N
XLogP-0.78
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56614451) is (6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOC(=O)C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2CC1.
What is the InChIKey of (6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is GFBDYTBJSDNQBR-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-2-18-11(17)5-3-4-6-7(12)9(14)13(6)8(5)10(15)16/h6-7H,2-4,12H2,1H3,(H,15,16)/t6-,7-/m0/s1.
What are the key properties of (6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 254.24 g/mol, XLogP of -0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56614451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).