acetic acid;(2R)-7-fluoro-2-methyl-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

About acetic acid;(2R)-7-fluoro-2-methyl-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

acetic acid;(2R)-7-fluoro-2-methyl-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 171395153) has the molecular formula C20H24FN3O7 and a molecular weight of 437.42 g/mol. Its IUPAC name is acetic acid;(2R)-7-fluoro-2-methyl-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name	acetic acid;(2R)-7-fluoro-2-methyl-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID	171395153
Molecular Formula	C20H24FN3O7
Molecular Weight	437.42 g/mol
Exact Mass	437.16
IUPAC Name	acetic acid;(2R)-7-fluoro-2-methyl-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILES	CC(=O)O.C[C@@H]1COc2c(N3CC[N+](C)([O-])CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChI	InChI=1S/C18H20FN3O5.C2H4O2/c1-10-9-27-17-14-11(16(23)12(18(24)25)8-21(10)14)7-13(19)15(17)20-3-5-22(2,26)6-4-20;1-2(3)4/h7-8,10H,3-6,9H2,1-2H3,(H,24,25);1H3,(H,3,4)/t10-;/m1./s1
InChIKey	WOXKVUYCBCCDTD-HNCPQSOCSA-N
XLogP	1.65
TPSA	132.13 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	2
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.42
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R)-7-fluoro-2-methyl-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of acetic acid;(2R)-7-fluoro-2-methyl-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 171395153) is acetic acid;(2R)-7-fluoro-2-methyl-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for acetic acid;(2R)-7-fluoro-2-methyl-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for acetic acid;(2R)-7-fluoro-2-methyl-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CC(=O)O.C[C@@H]1COc2c(N3CC[N+](C)([O-])CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of acetic acid;(2R)-7-fluoro-2-methyl-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is WOXKVUYCBCCDTD-HNCPQSOCSA-N. The full InChI is InChI=1S/C18H20FN3O5.C2H4O2/c1-10-9-27-17-14-11(16(23)12(18(24)25)8-21(10)14)7-13(19)15(17)20-3-5-22(2,26)6-4-20;1-2(3)4/h7-8,10H,3-6,9H2,1-2H3,(H,24,25);1H3,(H,3,4)/t10-;/m1./s1.

What are the key properties of acetic acid;(2R)-7-fluoro-2-methyl-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

acetic acid;(2R)-7-fluoro-2-methyl-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 437.42 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2R)-7-fluoro-2-methyl-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 171395153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).