trans-(1S,3S)-3-[(2-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid

C15H22N2O3 — CID 163522113

About trans-(1S,3S)-3-[(2-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[(2-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid (PubChem CID 163522113) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is trans-(1S,3S)-3-[(2-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[(2-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 163522113
• Molecular Formula: C15H22N2O3
• Molecular Weight: 278.35 g/mol
• Exact Mass: 278.16
• IUPAC Name: trans-(1S,3S)-3-[(2-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid
• SMILES: CC(C)c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)c(N)n1
• InChI: InChI=1S/C15H22N2O3/c1-9(2)12-6-7-13(14(16)17-12)20-11-5-3-4-10(8-11)15(18)19/h6-7,9-11H,3-5,8H2,1-2H3,(H2,16,17)(H,18,19)/t10-,11-/m0/s1
• InChIKey: HEBPBCIIXHQJJL-QWRGUYRKSA-N
• XLogP: 2.81
• TPSA: 85.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	278.35
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[(2-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[(2-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid (CID 163522113) is trans-(1S,3S)-3-[(2-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[(2-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[(2-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid is CC(C)c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)c(N)n1.

What is the InChIKey of trans-(1S,3S)-3-[(2-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid?

The InChIKey is HEBPBCIIXHQJJL-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-9(2)12-6-7-13(14(16)17-12)20-11-5-3-4-10(8-11)15(18)19/h6-7,9-11H,3-5,8H2,1-2H3,(H2,16,17)(H,18,19)/t10-,11-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[(2-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[(2-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[(2-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163522113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).