(6R)-7-amino-3-(2-morpholin-4-ylethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H20N4O5S — CID 154411260

IUPAC(6R)-7-amino-3-(2-morpholin-4-ylethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(C=NOCCN3CCOCC3)CS[C@H]12
InChIInChI=1S/C14H20N4O5S/c15-10-12(19)18-11(14(20)21)9(8-24-13(10)18)7-16-23-6-3-17-1-4-22-5-2-17/h7,10,13H,1-6,8,15H2,(H,20,21)/t10?,13-/m1/s1
InChIKeyMRCCCUMBDOIDDC-JLOHTSLTSA-N
MW356.40 g/mol
LogP-1.10
Rot. Bonds6

About (6R)-7-amino-3-(2-morpholin-4-ylethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-amino-3-(2-morpholin-4-ylethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154411260) has the molecular formula C14H20N4O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is (6R)-7-amino-3-(2-morpholin-4-ylethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-3-(2-morpholin-4-ylethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID154411260
Molecular FormulaC14H20N4O5S
Molecular Weight356.40 g/mol
Exact Mass356.12
IUPAC Name(6R)-7-amino-3-(2-morpholin-4-ylethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(C=NOCCN3CCOCC3)CS[C@H]12
InChIInChI=1S/C14H20N4O5S/c15-10-12(19)18-11(14(20)21)9(8-24-13(10)18)7-16-23-6-3-17-1-4-22-5-2-17/h7,10,13H,1-6,8,15H2,(H,20,21)/t10?,13-/m1/s1
InChIKeyMRCCCUMBDOIDDC-JLOHTSLTSA-N
XLogP-1.10
TPSA117.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(6S,7R)-7-amino-3-(ethynoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820209
(6S,7R)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22884884
(6R)-7-amino-3-(2-carboxyethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411452
(6S)-7-amino-3-(2,2-dichloroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56615323
(7R)-7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90712212
(6S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67699056
potassium;(6R)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173241208
(6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800941
(6R,7R)-7-amino-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70356598
(6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131711472
(6S,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820703
(6R,7R)-7-amino-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139625132

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-(2-morpholin-4-ylethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-amino-3-(2-morpholin-4-ylethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154411260) is (6R)-7-amino-3-(2-morpholin-4-ylethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-3-(2-morpholin-4-ylethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-amino-3-(2-morpholin-4-ylethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC1C(=O)N2C(C(=O)O)=C(C=NOCCN3CCOCC3)CS[C@H]12.
What is the InChIKey of (6R)-7-amino-3-(2-morpholin-4-ylethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MRCCCUMBDOIDDC-JLOHTSLTSA-N. The full InChI is InChI=1S/C14H20N4O5S/c15-10-12(19)18-11(14(20)21)9(8-24-13(10)18)7-16-23-6-3-17-1-4-22-5-2-17/h7,10,13H,1-6,8,15H2,(H,20,21)/t10?,13-/m1/s1.
What are the key properties of (6R)-7-amino-3-(2-morpholin-4-ylethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-amino-3-(2-morpholin-4-ylethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of -1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-(2-morpholin-4-ylethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154411260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).