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

C15H22N2O3 — CID 163522113

IUPACtrans-(1S,3S)-3-[(2-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid
SMILESCC(C)c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)c(N)n1
InChIInChI=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
InChIKeyHEBPBCIIXHQJJL-QWRGUYRKSA-N
MW278.35 g/mol
LogP2.81
Rot. Bonds4

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 Nametrans-(1S,3S)-3-[(2-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid
PubChem CID163522113
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nametrans-(1S,3S)-3-[(2-amino-6-propan-2-yl-3-pyridinyl)oxy]cyclohexane-1-carboxylic acid
SMILESCC(C)c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)c(N)n1
InChIInChI=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
InChIKeyHEBPBCIIXHQJJL-QWRGUYRKSA-N
XLogP2.81
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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).