(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H16N2O6 — CID 11624793

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)NC(=O)CO4)C[C@H]12
InChIInChI=1S/C17H16N2O6/c1-7(20)14-11-5-9(15(17(23)24)19(11)16(14)22)8-2-3-12-10(4-8)18-13(21)6-25-12/h2-4,7,11,14,20H,5-6H2,1H3,(H,18,21)(H,23,24)/t7-,11-,14-/m1/s1
InChIKeySEAZEVPIYOUJFH-OVAUKMOZSA-N
MW344.32 g/mol
LogP0.42
Rot. Bonds3

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 11624793) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID11624793
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)NC(=O)CO4)C[C@H]12
InChIInChI=1S/C17H16N2O6/c1-7(20)14-11-5-9(15(17(23)24)19(11)16(14)22)8-2-3-12-10(4-8)18-13(21)6-25-12/h2-4,7,11,14,20H,5-6H2,1H3,(H,18,21)(H,23,24)/t7-,11-,14-/m1/s1
InChIKeySEAZEVPIYOUJFH-OVAUKMOZSA-N
XLogP0.42
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 11624793) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-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(c3ccc4c(c3)NC(=O)CO4)C[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is SEAZEVPIYOUJFH-OVAUKMOZSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-7(20)14-11-5-9(15(17(23)24)19(11)16(14)22)8-2-3-12-10(4-8)18-13(21)6-25-12/h2-4,7,11,14,20H,5-6H2,1H3,(H,18,21)(H,23,24)/t7-,11-,14-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 344.32 g/mol, XLogP of 0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 11624793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).