1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid

C21H26N4O5 — CID 69187772

About 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 69187772) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 69187772
• Molecular Formula: C21H26N4O5
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.19
• IUPAC Name: 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: CC(C)OC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1CN1C2CCC1O2
• InChI: InChI=1S/C21H26N4O5/c1-12(2)29-21(28)15-9-14(10-22)19(24-7-5-13(6-8-24)20(26)27)23-16(15)11-25-17-3-4-18(25)30-17/h9,12-13,17-18H,3-8,11H2,1-2H3,(H,26,27)
• InChIKey: HRDBAYXGKZHJJM-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 115.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid (CID 69187772) is 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid is CC(C)OC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1CN1C2CCC1O2.

What is the InChIKey of 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is HRDBAYXGKZHJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-12(2)29-21(28)15-9-14(10-22)19(24-7-5-13(6-8-24)20(26)27)23-16(15)11-25-17-3-4-18(25)30-17/h9,12-13,17-18H,3-8,11H2,1-2H3,(H,26,27).

What are the key properties of 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid?

1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyano-6-(5-oxa-6-azabicyclo[2.1.1]hexan-6-ylmethyl)-5-propan-2-yloxycarbonyl-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 69187772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).