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

C16H18N2O4 — CID 158060839

IUPAC(2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)CC2/C(=C\c3cc(CO)ccn3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-16(2)7-12-11(14(20)18(12)13(16)15(21)22)6-10-5-9(8-19)3-4-17-10/h3-6,12-13,19H,7-8H2,1-2H3,(H,21,22)/b11-6+/t12?,13-/m0/s1
InChIKeyPSOWQBJNSZJZBU-FGDILECPSA-N
MW302.33 g/mol
LogP1.05
Rot. Bonds3

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

(2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 158060839) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID158060839
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)CC2/C(=C\c3cc(CO)ccn3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-16(2)7-12-11(14(20)18(12)13(16)15(21)22)6-10-5-9(8-19)3-4-17-10/h3-6,12-13,19H,7-8H2,1-2H3,(H,21,22)/b11-6+/t12?,13-/m0/s1
InChIKeyPSOWQBJNSZJZBU-FGDILECPSA-N
XLogP1.05
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 158060839) is (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)CC2/C(=C\c3cc(CO)ccn3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is PSOWQBJNSZJZBU-FGDILECPSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-16(2)7-12-11(14(20)18(12)13(16)15(21)22)6-10-5-9(8-19)3-4-17-10/h3-6,12-13,19H,7-8H2,1-2H3,(H,21,22)/b11-6+/t12?,13-/m0/s1.
What are the key properties of (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 158060839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).