(6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate

C13H19N3O3S — CID 67450645

IUPAC(6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate
SMILESC[N+]1(CC2=CN3C(=O)C(N)(C(=O)[O-])[C@@H]3SC2)CCCC1
InChIInChI=1S/C13H19N3O3S/c1-16(4-2-3-5-16)7-9-6-15-10(17)13(14,12(18)19)11(15)20-8-9/h6,11H,2-5,7-8,14H2,1H3/t11-,13?/m0/s1
InChIKeyRGJKFEKAMBZDBP-AMGKYWFPSA-N
MW297.38 g/mol
LogP-1.53
Rot. Bonds3

About (6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate

(6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate (PubChem CID 67450645) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is (6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate.

Molecular Properties

Compound Name(6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate
PubChem CID67450645
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name(6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate
SMILESC[N+]1(CC2=CN3C(=O)C(N)(C(=O)[O-])[C@@H]3SC2)CCCC1
InChIInChI=1S/C13H19N3O3S/c1-16(4-2-3-5-16)7-9-6-15-10(17)13(14,12(18)19)11(15)20-8-9/h6,11H,2-5,7-8,14H2,1H3/t11-,13?/m0/s1
InChIKeyRGJKFEKAMBZDBP-AMGKYWFPSA-N
XLogP-1.53
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate?
The IUPAC name of (6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate (CID 67450645) is (6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate.
What is the SMILES notation for (6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate?
The canonical SMILES for (6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate is C[N+]1(CC2=CN3C(=O)C(N)(C(=O)[O-])[C@@H]3SC2)CCCC1.
What is the InChIKey of (6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate?
The InChIKey is RGJKFEKAMBZDBP-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-16(4-2-3-5-16)7-9-6-15-10(17)13(14,12(18)19)11(15)20-8-9/h6,11H,2-5,7-8,14H2,1H3/t11-,13?/m0/s1.
What are the key properties of (6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate?
(6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate has a molecular weight of 297.38 g/mol, XLogP of -1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate is sourced from PubChem (CID 67450645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).