(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-2-nitroethenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C11H12N2O6 — CID 22848336

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-2-nitroethenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(/C=C/[N+](=O)[O-])C[C@H]12
InChIInChI=1S/C11H12N2O6/c1-5(14)8-7-4-6(2-3-12(18)19)9(11(16)17)13(7)10(8)15/h2-3,5,7-8,14H,4H2,1H3,(H,16,17)/b3-2+/t5-,7-,8-/m1/s1
InChIKeyGGIISFQOJUQMEY-BLXRUGCZSA-N
MW268.22 g/mol
LogP-0.27
Rot. Bonds4

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-2-nitroethenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-2-nitroethenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22848336) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-2-nitroethenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-2-nitroethenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22848336
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-2-nitroethenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(/C=C/[N+](=O)[O-])C[C@H]12
InChIInChI=1S/C11H12N2O6/c1-5(14)8-7-4-6(2-3-12(18)19)9(11(16)17)13(7)10(8)15/h2-3,5,7-8,14H,4H2,1H3,(H,16,17)/b3-2+/t5-,7-,8-/m1/s1
InChIKeyGGIISFQOJUQMEY-BLXRUGCZSA-N
XLogP-0.27
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-3-[(E)-2-ethoxyethenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22848334
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
(5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 163056121
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329114
(5R,6R)-3-(2-carboxyethenylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54558517
3-(3-aminobut-1-enylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70520207
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
3-(aminomethoxymethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54543764
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-hydroxyphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15985093
(5R,6S)-3-[3-(aminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10516939
6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67908830
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[5-(hydroxymethyl)pyrrolidin-2-yl]propan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18639163

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-2-nitroethenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-2-nitroethenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22848336) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-2-nitroethenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-2-nitroethenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-2-nitroethenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(/C=C/[N+](=O)[O-])C[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-2-nitroethenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is GGIISFQOJUQMEY-BLXRUGCZSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-5(14)8-7-4-6(2-3-12(18)19)9(11(16)17)13(7)10(8)15/h2-3,5,7-8,14H,4H2,1H3,(H,16,17)/b3-2+/t5-,7-,8-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-2-nitroethenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-2-nitroethenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 268.22 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-2-nitroethenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22848336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).