sodium (5R,6S)-3-[3-bromo-5-(tetrazol-1-yl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C16H13BrN5NaO4 — CID 23678940

IUPACsodium (5R,6S)-3-[3-bromo-5-(tetrazol-1-yl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cc(Br)cc(-n4cnnn4)c3)C[C@H]12.[Na+]
InChIInChI=1S/C16H14BrN5O4.Na/c1-7(23)13-12-5-11(14(16(25)26)22(12)15(13)24)8-2-9(17)4-10(3-8)21-6-18-19-20-21;/h2-4,6-7,12-13,23H,5H2,1H3,(H,25,26);/q;+1/p-1/t7-,12-,13-;/m1./s1
InChIKeyMCLFJHJIAVEKFZ-FWKUHIRZSA-M
MW442.21 g/mol
LogP-3.50
Rot. Bonds4

About sodium (5R,6S)-3-[3-bromo-5-(tetrazol-1-yl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6S)-3-[3-bromo-5-(tetrazol-1-yl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23678940) has the molecular formula C16H13BrN5NaO4 and a molecular weight of 442.21 g/mol. Its IUPAC name is sodium (5R,6S)-3-[3-bromo-5-(tetrazol-1-yl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5R,6S)-3-[3-bromo-5-(tetrazol-1-yl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23678940
Molecular FormulaC16H13BrN5NaO4
Molecular Weight442.21 g/mol
Exact Mass441.00
IUPAC Namesodium (5R,6S)-3-[3-bromo-5-(tetrazol-1-yl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cc(Br)cc(-n4cnnn4)c3)C[C@H]12.[Na+]
InChIInChI=1S/C16H14BrN5O4.Na/c1-7(23)13-12-5-11(14(16(25)26)22(12)15(13)24)8-2-9(17)4-10(3-8)21-6-18-19-20-21;/h2-4,6-7,12-13,23H,5H2,1H3,(H,25,26);/q;+1/p-1/t7-,12-,13-;/m1./s1
InChIKeyMCLFJHJIAVEKFZ-FWKUHIRZSA-M
XLogP-3.50
TPSA124.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.21
LogP ≤ 5-3.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze sodium (5R,6S)-3-[3-bromo-5-(tetrazol-1-yl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-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)-3-[3-bromo-5-(tetrazol-1-yl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5R,6S)-3-[3-bromo-5-(tetrazol-1-yl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23678940) is sodium (5R,6S)-3-[3-bromo-5-(tetrazol-1-yl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5R,6S)-3-[3-bromo-5-(tetrazol-1-yl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5R,6S)-3-[3-bromo-5-(tetrazol-1-yl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cc(Br)cc(-n4cnnn4)c3)C[C@H]12.[Na+].
What is the InChIKey of sodium (5R,6S)-3-[3-bromo-5-(tetrazol-1-yl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is MCLFJHJIAVEKFZ-FWKUHIRZSA-M. The full InChI is InChI=1S/C16H14BrN5O4.Na/c1-7(23)13-12-5-11(14(16(25)26)22(12)15(13)24)8-2-9(17)4-10(3-8)21-6-18-19-20-21;/h2-4,6-7,12-13,23H,5H2,1H3,(H,25,26);/q;+1/p-1/t7-,12-,13-;/m1./s1.
What are the key properties of sodium (5R,6S)-3-[3-bromo-5-(tetrazol-1-yl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5R,6S)-3-[3-bromo-5-(tetrazol-1-yl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 442.21 g/mol, XLogP of -3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6S)-3-[3-bromo-5-(tetrazol-1-yl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23678940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).