(6R,7R)-7-amino-8-oxo-3-[(2-oxo-1-prop-2-ynylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

About (6R,7R)-7-amino-8-oxo-3-[(2-oxo-1-prop-2-ynylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

(6R,7R)-7-amino-8-oxo-3-[(2-oxo-1-prop-2-ynylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 173264915) has the molecular formula C17H16F3N3O6S and a molecular weight of 447.39 g/mol. Its IUPAC name is (6R,7R)-7-amino-8-oxo-3-[(2-oxo-1-prop-2-ynylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	(6R,7R)-7-amino-8-oxo-3-[(2-oxo-1-prop-2-ynylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID	173264915
Molecular Formula	C17H16F3N3O6S
Molecular Weight	447.39 g/mol
Exact Mass	447.07
IUPAC Name	(6R,7R)-7-amino-8-oxo-3-[(2-oxo-1-prop-2-ynylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILES	C#CCN1CCC(=CC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)C1=O.O=C(O)C(F)(F)F
InChI	InChI=1S/C15H15N3O4S.C2HF3O2/c1-2-4-17-5-3-8(12(17)19)6-9-7-23-14-10(16)13(20)18(14)11(9)15(21)22;3-2(4,5)1(6)7/h1,6,10,14H,3-5,7,16H2,(H,21,22);(H,6,7)/t10-,14-;/m1./s1
InChIKey	NERMONNXXHTQER-BWTUWSSMSA-N
XLogP	-0.01
TPSA	141.24 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.39
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-8-oxo-3-[(2-oxo-1-prop-2-ynylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (6R,7R)-7-amino-8-oxo-3-[(2-oxo-1-prop-2-ynylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 173264915) is (6R,7R)-7-amino-8-oxo-3-[(2-oxo-1-prop-2-ynylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (6R,7R)-7-amino-8-oxo-3-[(2-oxo-1-prop-2-ynylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (6R,7R)-7-amino-8-oxo-3-[(2-oxo-1-prop-2-ynylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is C#CCN1CCC(=CC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)C1=O.O=C(O)C(F)(F)F.

What is the InChIKey of (6R,7R)-7-amino-8-oxo-3-[(2-oxo-1-prop-2-ynylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is NERMONNXXHTQER-BWTUWSSMSA-N. The full InChI is InChI=1S/C15H15N3O4S.C2HF3O2/c1-2-4-17-5-3-8(12(17)19)6-9-7-23-14-10(16)13(20)18(14)11(9)15(21)22;3-2(4,5)1(6)7/h1,6,10,14H,3-5,7,16H2,(H,21,22);(H,6,7)/t10-,14-;/m1./s1.

What are the key properties of (6R,7R)-7-amino-8-oxo-3-[(2-oxo-1-prop-2-ynylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

(6R,7R)-7-amino-8-oxo-3-[(2-oxo-1-prop-2-ynylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 447.39 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-8-oxo-3-[(2-oxo-1-prop-2-ynylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173264915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).