sodium (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-carboxylate

C17H15N2NaO6 — CID 23672172

IUPACsodium (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-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)NC(=O)CO4)C[C@H]12.[Na+]
InChIInChI=1S/C17H16N2O6.Na/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);/q;+1/p-1/t7-,11-,14-;/m1./s1
InChIKeyRXGMXSWIOZWDEP-VCYKUUQUSA-M
MW366.31 g/mol
LogP-3.91
Rot. Bonds3

About sodium (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-carboxylate

sodium (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-carboxylate (PubChem CID 23672172) has the molecular formula C17H15N2NaO6 and a molecular weight of 366.31 g/mol. Its IUPAC name is sodium (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-carboxylate.

Molecular Properties

Compound Namesodium (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-carboxylate
PubChem CID23672172
Molecular FormulaC17H15N2NaO6
Molecular Weight366.31 g/mol
Exact Mass366.08
IUPAC Namesodium (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-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)NC(=O)CO4)C[C@H]12.[Na+]
InChIInChI=1S/C17H16N2O6.Na/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);/q;+1/p-1/t7-,11-,14-;/m1./s1
InChIKeyRXGMXSWIOZWDEP-VCYKUUQUSA-M
XLogP-3.91
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 5-3.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze sodium (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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (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-carboxylate?
The IUPAC name of sodium (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-carboxylate (CID 23672172) is sodium (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-carboxylate.
What is the SMILES notation for sodium (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-carboxylate?
The canonical SMILES for sodium (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-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)NC(=O)CO4)C[C@H]12.[Na+].
What is the InChIKey of sodium (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-carboxylate?
The InChIKey is RXGMXSWIOZWDEP-VCYKUUQUSA-M. The full InChI is InChI=1S/C17H16N2O6.Na/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);/q;+1/p-1/t7-,11-,14-;/m1./s1.
What are the key properties of sodium (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-carboxylate?
sodium (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-carboxylate has a molecular weight of 366.31 g/mol, XLogP of -3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (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-carboxylate is sourced from PubChem (CID 23672172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).