(2S)-6-[(3Z)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C20H22FN5O6 — CID 52943580

IUPAC(2S)-6-[(3Z)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC1/C(N)=N\O
InChIInChI=1S/C20H22FN5O6/c1-3-32-24-14-7-25(5-11(14)19(22)23-30)16-13(21)4-10-15-18(16)31-8-9(2)26(15)6-12(17(10)27)20(28)29/h4,6,9,11,30H,3,5,7-8H2,1-2H3,(H2,22,23)(H,28,29)/b24-14+/t9-,11?/m0/s1
InChIKeyPMUOBNJRNZOSFA-SSFJZVQISA-N
MW447.42 g/mol
LogP1.37
Rot. Bonds5

About (2S)-6-[(3Z)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-6-[(3Z)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 52943580) has the molecular formula C20H22FN5O6 and a molecular weight of 447.42 g/mol. Its IUPAC name is (2S)-6-[(3Z)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-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(2S)-6-[(3Z)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID52943580
Molecular FormulaC20H22FN5O6
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Name(2S)-6-[(3Z)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC1/C(N)=N\O
InChIInChI=1S/C20H22FN5O6/c1-3-32-24-14-7-25(5-11(14)19(22)23-30)16-13(21)4-10-15-18(16)31-8-9(2)26(15)6-12(17(10)27)20(28)29/h4,6,9,11,30H,3,5,7-8H2,1-2H3,(H2,22,23)(H,28,29)/b24-14+/t9-,11?/m0/s1
InChIKeyPMUOBNJRNZOSFA-SSFJZVQISA-N
XLogP1.37
TPSA151.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 52944993
(2S)-6-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 11372380
7-fluoro-6-(3-hydroxypyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 13060064
(2S)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 86573517
(2S)-7-fluoro-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrate
CID 122187695
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 23178753
(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 69478464
6-[4-(carboxymethyl)piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 67802207
(2S)-7-fluoro-2-methyl-6-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 46782054
(2S)-6-[3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 15604093
acetonitrile;6-[3-(1-aminoethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 143050497
(2S)-6-[(2R,3S)-3-amino-2-methylazetidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 10450350

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(3Z)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-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 (2S)-6-[(3Z)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 52943580) is (2S)-6-[(3Z)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-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 (2S)-6-[(3Z)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-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 (2S)-6-[(3Z)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC1/C(N)=N\O.
What is the InChIKey of (2S)-6-[(3Z)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is PMUOBNJRNZOSFA-SSFJZVQISA-N. The full InChI is InChI=1S/C20H22FN5O6/c1-3-32-24-14-7-25(5-11(14)19(22)23-30)16-13(21)4-10-15-18(16)31-8-9(2)26(15)6-12(17(10)27)20(28)29/h4,6,9,11,30H,3,5,7-8H2,1-2H3,(H2,22,23)(H,28,29)/b24-14+/t9-,11?/m0/s1.
What are the key properties of (2S)-6-[(3Z)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
(2S)-6-[(3Z)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-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 447.42 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(3Z)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-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 52943580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).