(2R,3R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3-(carbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C17H20N4O5 — CID 157218237

IUPAC(2R,3R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3-(carbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@]1(COC(N)=O)CC2/C(=C\c3cc(CN)ccn3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C17H20N4O5/c1-17(8-26-16(19)25)6-12-11(14(22)21(12)13(17)15(23)24)5-10-4-9(7-18)2-3-20-10/h2-5,12-13H,6-8,18H2,1H3,(H2,19,25)(H,23,24)/b11-5+/t12?,13-,17-/m0/s1
InChIKeyUUJFUXHFHNREIW-MOESQCGFSA-N
MW360.37 g/mol
LogP0.09
Rot. Bonds5

About (2R,3R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3-(carbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,3R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3-(carbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 157218237) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is (2R,3R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3-(carbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3-(carbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID157218237
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name(2R,3R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3-(carbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@]1(COC(N)=O)CC2/C(=C\c3cc(CN)ccn3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C17H20N4O5/c1-17(8-26-16(19)25)6-12-11(14(22)21(12)13(17)15(23)24)5-10-4-9(7-18)2-3-20-10/h2-5,12-13H,6-8,18H2,1H3,(H2,19,25)(H,23,24)/b11-5+/t12?,13-,17-/m0/s1
InChIKeyUUJFUXHFHNREIW-MOESQCGFSA-N
XLogP0.09
TPSA148.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,3R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3-(carbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3-(carbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R,3R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3-(carbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 157218237) is (2R,3R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3-(carbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3-(carbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R,3R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3-(carbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@@]1(COC(N)=O)CC2/C(=C\c3cc(CN)ccn3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2R,3R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3-(carbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is UUJFUXHFHNREIW-MOESQCGFSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-17(8-26-16(19)25)6-12-11(14(22)21(12)13(17)15(23)24)5-10-4-9(7-18)2-3-20-10/h2-5,12-13H,6-8,18H2,1H3,(H2,19,25)(H,23,24)/b11-5+/t12?,13-,17-/m0/s1.
What are the key properties of (2R,3R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3-(carbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,3R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3-(carbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 360.37 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3-(carbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 157218237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).