2-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C16H18N4O4 — CID 123811255

IUPAC2-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILES[H]/N=C(\C(C)=O)c1cccnc1NCC(=O)N1C(C(=O)O)CC2CC21
InChIInChI=1S/C16H18N4O4/c1-8(21)14(17)10-3-2-4-18-15(10)19-7-13(22)20-11-5-9(11)6-12(20)16(23)24/h2-4,9,11-12,17H,5-7H2,1H3,(H,18,19)(H,23,24)/b17-14+
InChIKeyYISLHGWJXVKKKT-SAPNQHFASA-N
MW330.34 g/mol
LogP0.52
Rot. Bonds6

About 2-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

2-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 123811255) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID123811255
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name2-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILES[H]/N=C(\C(C)=O)c1cccnc1NCC(=O)N1C(C(=O)O)CC2CC21
InChIInChI=1S/C16H18N4O4/c1-8(21)14(17)10-3-2-4-18-15(10)19-7-13(22)20-11-5-9(11)6-12(20)16(23)24/h2-4,9,11-12,17H,5-7H2,1H3,(H,18,19)(H,23,24)/b17-14+
InChIKeyYISLHGWJXVKKKT-SAPNQHFASA-N
XLogP0.52
TPSA123.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of 2-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 123811255) is 2-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for 2-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for 2-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is [H]/N=C(\C(C)=O)c1cccnc1NCC(=O)N1C(C(=O)O)CC2CC21.
What is the InChIKey of 2-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is YISLHGWJXVKKKT-SAPNQHFASA-N. The full InChI is InChI=1S/C16H18N4O4/c1-8(21)14(17)10-3-2-4-18-15(10)19-7-13(22)20-11-5-9(11)6-12(20)16(23)24/h2-4,9,11-12,17H,5-7H2,1H3,(H,18,19)(H,23,24)/b17-14+.
What are the key properties of 2-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
2-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 123811255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).