(7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C10H10ClF3N2O5 — CID 57435555

IUPAC(7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CCC12.O=C(O)C(F)(F)F
InChIInChI=1S/C8H9ClN2O3.C2HF3O2/c9-3-1-2-4-5(10)7(12)11(4)6(3)8(13)14;3-2(4,5)1(6)7/h4-5H,1-2,10H2,(H,13,14);(H,6,7)/t4?,5-;/m1./s1
InChIKeyWOJZWDIOFJTCHH-VVNPLDQHSA-N
MW330.65 g/mol
LogP0.49
Rot. Bonds1

About (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

(7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 57435555) has the molecular formula C10H10ClF3N2O5 and a molecular weight of 330.65 g/mol. Its IUPAC name is (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID57435555
Molecular FormulaC10H10ClF3N2O5
Molecular Weight330.65 g/mol
Exact Mass330.02
IUPAC Name(7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CCC12.O=C(O)C(F)(F)F
InChIInChI=1S/C8H9ClN2O3.C2HF3O2/c9-3-1-2-4-5(10)7(12)11(4)6(3)8(13)14;3-2(4,5)1(6)7/h4-5H,1-2,10H2,(H,13,14);(H,6,7)/t4?,5-;/m1./s1
InChIKeyWOJZWDIOFJTCHH-VVNPLDQHSA-N
XLogP0.49
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

3-Chloro-1-carbacephem
CID 131170
7-Amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]-oct-2-ene-2-carboxylic acid
CID 12878907
(2,2,2-trifluoroacetyl) (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 87390658
(2,2,2-trifluoroacetyl) (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 140067302
(6R,7S)-7-amino-3-fluoro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 45089544
7-Amino-3-fluoro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 75089199
(+/-)-cis-7-Amino-3-chloro-1-azabicyclo[4,2,0]oct-2-en-8-on-2-carboxylic acid
CID 12878908
(6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12878913
(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18642421
(6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22820530
(6S,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22820532
3-Chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 44339299

Frequently Asked Questions

What is the IUPAC name of (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 57435555) is (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is N[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CCC12.O=C(O)C(F)(F)F.
What is the InChIKey of (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WOJZWDIOFJTCHH-VVNPLDQHSA-N. The full InChI is InChI=1S/C8H9ClN2O3.C2HF3O2/c9-3-1-2-4-5(10)7(12)11(4)6(3)8(13)14;3-2(4,5)1(6)7/h4-5H,1-2,10H2,(H,13,14);(H,6,7)/t4?,5-;/m1./s1.
What are the key properties of (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 330.65 g/mol, XLogP of 0.49, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57435555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).