(6R,7R)-3-[acetyloxy-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19N3O9S — CID 88807181

IUPAC(6R,7R)-3-[acetyloxy-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCON=C(C(=O)NC(OC(C)=O)C1=C(C(=O)O)N2C(=O)[C@@H](OC)[C@H]2SC1)c1ccco1
InChIInChI=1S/C18H19N3O9S/c1-8(22)30-15(19-14(23)11(20-28-3)10-5-4-6-29-10)9-7-31-17-13(27-2)16(24)21(17)12(9)18(25)26/h4-6,13,15,17H,7H2,1-3H3,(H,19,23)(H,25,26)/t13-,15?,17-/m1/s1
InChIKeyBJECUKHYHVVMRA-GWHNWCKOSA-N
MW453.43 g/mol
LogP-0.10
Rot. Bonds8

About (6R,7R)-3-[acetyloxy-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[acetyloxy-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88807181) has the molecular formula C18H19N3O9S and a molecular weight of 453.43 g/mol. Its IUPAC name is (6R,7R)-3-[acetyloxy-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-[acetyloxy-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88807181
Molecular FormulaC18H19N3O9S
Molecular Weight453.43 g/mol
Exact Mass453.08
IUPAC Name(6R,7R)-3-[acetyloxy-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCON=C(C(=O)NC(OC(C)=O)C1=C(C(=O)O)N2C(=O)[C@@H](OC)[C@H]2SC1)c1ccco1
InChIInChI=1S/C18H19N3O9S/c1-8(22)30-15(19-14(23)11(20-28-3)10-5-4-6-29-10)9-7-31-17-13(27-2)16(24)21(17)12(9)18(25)26/h4-6,13,15,17H,7H2,1-3H3,(H,19,23)(H,25,26)/t13-,15?,17-/m1/s1
InChIKeyBJECUKHYHVVMRA-GWHNWCKOSA-N
XLogP-0.10
TPSA156.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6R,7R)-3-[acetyloxy-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7S)-3-[acetyloxy-[[2-[2-(aminomethyl)phenyl]acetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57247049
benzhydryl (6R,7S)-3-[acetyloxy-[(2-phenylacetyl)amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70606116
(6R,7R)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88763506
(6R,7S)-3-[acetyloxy-[bis(2,2,2-trichloroethyl)phosphanylamino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88799134
1-acetyloxyethyl 3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 3379942
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethyl acetate
CID 174844310
tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride
CID 173122694
(6R,7R)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88747307
(6R,7R)-7-[(3Z)-3-(furan-2-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(propan-2-ylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172936002
benzoic acid;(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 175586786
(6R,7R)-3-(tert-butylcarbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54276326
potassium (6R,7R)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23697919

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[acetyloxy-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-[acetyloxy-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88807181) is (6R,7R)-3-[acetyloxy-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-[acetyloxy-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-[acetyloxy-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC(OC(C)=O)C1=C(C(=O)O)N2C(=O)[C@@H](OC)[C@H]2SC1)c1ccco1.
What is the InChIKey of (6R,7R)-3-[acetyloxy-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is BJECUKHYHVVMRA-GWHNWCKOSA-N. The full InChI is InChI=1S/C18H19N3O9S/c1-8(22)30-15(19-14(23)11(20-28-3)10-5-4-6-29-10)9-7-31-17-13(27-2)16(24)21(17)12(9)18(25)26/h4-6,13,15,17H,7H2,1-3H3,(H,19,23)(H,25,26)/t13-,15?,17-/m1/s1.
What are the key properties of (6R,7R)-3-[acetyloxy-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-[acetyloxy-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 453.43 g/mol, XLogP of -0.10, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-[acetyloxy-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88807181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).