(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H17N3O5 — CID 10496707

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCO/N=C(/C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1)c1cccnc1
InChIInChI=1S/C16H17N3O5/c1-8(20)12-11-6-10(14(16(22)23)19(11)15(12)21)13(18-24-2)9-4-3-5-17-7-9/h3-5,7-8,11-12,20H,6H2,1-2H3,(H,22,23)/b18-13+/t8-,11-,12-/m1/s1
InChIKeyNMHMHUOOOOGFKG-CNYCZRAXSA-N
MW331.33 g/mol
LogP0.38
Rot. Bonds5

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10496707) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID10496707
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCO/N=C(/C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1)c1cccnc1
InChIInChI=1S/C16H17N3O5/c1-8(20)12-11-6-10(14(16(22)23)19(11)15(12)21)13(18-24-2)9-4-3-5-17-7-9/h3-5,7-8,11-12,20H,6H2,1-2H3,(H,22,23)/b18-13+/t8-,11-,12-/m1/s1
InChIKeyNMHMHUOOOOGFKG-CNYCZRAXSA-N
XLogP0.38
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 102067010
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1-phenylethenyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10732887
6-(1-hydroxyethyl)-7-oxo-3-pyridin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56626731
prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridine-3-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844250
6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56638597
N-methoxy-1-phenyl-1-pyridin-3-ylmethanimine
CID 23724221
(Z)-N-methoxy-1-phenyl-1-pyridin-3-ylmethanimine
CID 15144858
6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyrimidin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22819768
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844693
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-methoxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15702908
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329114

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10496707) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CO/N=C(/C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1)c1cccnc1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NMHMHUOOOOGFKG-CNYCZRAXSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-8(20)12-11-6-10(14(16(22)23)19(11)15(12)21)13(18-24-2)9-4-3-5-17-7-9/h3-5,7-8,11-12,20H,6H2,1-2H3,(H,22,23)/b18-13+/t8-,11-,12-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 331.33 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-N-methoxy-C-pyridin-3-ylcarbonimidoyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10496707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).