(5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C9H11NO5 — CID 18600096

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)C(=O)C[C@H]12
InChIInChI=1S/C9H11NO5/c1-3(11)6-4-2-5(12)7(9(14)15)10(4)8(6)13/h3-4,6-7,11H,2H2,1H3,(H,14,15)/t3-,4-,6-,7?/m1/s1
InChIKeyXLWZWJACCKTNJZ-AKMUPODWSA-N
MW213.19 g/mol
LogP-1.38
Rot. Bonds2

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 18600096) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID18600096
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)C(=O)C[C@H]12
InChIInChI=1S/C9H11NO5/c1-3(11)6-4-2-5(12)7(9(14)15)10(4)8(6)13/h3-4,6-7,11H,2H2,1H3,(H,14,15)/t3-,4-,6-,7?/m1/s1
InChIKeyXLWZWJACCKTNJZ-AKMUPODWSA-N
XLogP-1.38
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57094990
(4-nitroanilino) (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 45356891
(3E,5R,6R)-3-[(3,4-dimethoxyphenyl)sulfonylmethylidene]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67768469
(5R,6S)-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione
CID 67849636
(6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56619098
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88726280
6-azido-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57288701
(5S)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18647077
prop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15016629
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
(5R)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 163522695
6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57164476

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 18600096) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)C(=O)C[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XLWZWJACCKTNJZ-AKMUPODWSA-N. The full InChI is InChI=1S/C9H11NO5/c1-3(11)6-4-2-5(12)7(9(14)15)10(4)8(6)13/h3-4,6-7,11H,2H2,1H3,(H,14,15)/t3-,4-,6-,7?/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 213.19 g/mol, XLogP of -1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 18600096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).