sodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate

C13H14N3NaO5S — CID 70017197

IUPACsodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
SMILESCn1cccc1/C=C/C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H15N3O5S.Na/c1-14-7-2-3-9(14)4-5-11(17)15-8-6-10-12(15)13(18)16(10)22(19,20)21;/h2-5,7,10,12H,6,8H2,1H3,(H,19,20,21);/q;+1/p-1/b5-4+;/t10-,12+;/m1./s1
InChIKeyOZISXRDPPKPNEY-TWEWYZQJSA-M
MW347.33 g/mol
LogP-3.69
Rot. Bonds3

About sodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate

sodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate (PubChem CID 70017197) has the molecular formula C13H14N3NaO5S and a molecular weight of 347.33 g/mol. Its IUPAC name is sodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate.

Molecular Properties

Compound Namesodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
PubChem CID70017197
Molecular FormulaC13H14N3NaO5S
Molecular Weight347.33 g/mol
Exact Mass347.06
IUPAC Namesodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
SMILESCn1cccc1/C=C/C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H15N3O5S.Na/c1-14-7-2-3-9(14)4-5-11(17)15-8-6-10-12(15)13(18)16(10)22(19,20)21;/h2-5,7,10,12H,6,8H2,1H3,(H,19,20,21);/q;+1/p-1/b5-4+;/t10-,12+;/m1./s1
InChIKeyOZISXRDPPKPNEY-TWEWYZQJSA-M
XLogP-3.69
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 5-3.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
The IUPAC name of sodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate (CID 70017197) is sodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate.
What is the SMILES notation for sodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
The canonical SMILES for sodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate is Cn1cccc1/C=C/C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
The InChIKey is OZISXRDPPKPNEY-TWEWYZQJSA-M. The full InChI is InChI=1S/C13H15N3O5S.Na/c1-14-7-2-3-9(14)4-5-11(17)15-8-6-10-12(15)13(18)16(10)22(19,20)21;/h2-5,7,10,12H,6,8H2,1H3,(H,19,20,21);/q;+1/p-1/b5-4+;/t10-,12+;/m1./s1.
What are the key properties of sodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
sodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate has a molecular weight of 347.33 g/mol, XLogP of -3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate is sourced from PubChem (CID 70017197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).