[3-[[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methyl]-2-pyridinyl] hydrogen carbonate

C20H21NO4 — CID 118915457

IUPAC[3-[[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methyl]-2-pyridinyl] hydrogen carbonate
SMILESO=C(O)Oc1ncccc1Cc1ccc(O[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C20H21NO4/c22-20(23)25-19-16(2-1-9-21-19)10-13-4-7-17(8-5-13)24-18-12-14-3-6-15(18)11-14/h1-2,4-5,7-9,14-15,18H,3,6,10-12H2,(H,22,23)/t14-,15+,18+/m0/s1
InChIKeyOQYLPFXAMIOIDM-HDMKZQKVSA-N
MW339.39 g/mol
LogP4.30
Rot. Bonds5

About [3-[[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methyl]-2-pyridinyl] hydrogen carbonate

[3-[[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methyl]-2-pyridinyl] hydrogen carbonate (PubChem CID 118915457) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [3-[[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methyl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methyl]-2-pyridinyl] hydrogen carbonate
PubChem CID118915457
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[3-[[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methyl]-2-pyridinyl] hydrogen carbonate
SMILESO=C(O)Oc1ncccc1Cc1ccc(O[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C20H21NO4/c22-20(23)25-19-16(2-1-9-21-19)10-13-4-7-17(8-5-13)24-18-12-14-3-6-15(18)11-14/h1-2,4-5,7-9,14-15,18H,3,6,10-12H2,(H,22,23)/t14-,15+,18+/m0/s1
InChIKeyOQYLPFXAMIOIDM-HDMKZQKVSA-N
XLogP4.30
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methyl]-2-pyridinyl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methyl]-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [3-[[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methyl]-2-pyridinyl] hydrogen carbonate (CID 118915457) is [3-[[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methyl]-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [3-[[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methyl]-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [3-[[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methyl]-2-pyridinyl] hydrogen carbonate is O=C(O)Oc1ncccc1Cc1ccc(O[C@@H]2C[C@H]3CC[C@@H]2C3)cc1.
What is the InChIKey of [3-[[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methyl]-2-pyridinyl] hydrogen carbonate?
The InChIKey is OQYLPFXAMIOIDM-HDMKZQKVSA-N. The full InChI is InChI=1S/C20H21NO4/c22-20(23)25-19-16(2-1-9-21-19)10-13-4-7-17(8-5-13)24-18-12-14-3-6-15(18)11-14/h1-2,4-5,7-9,14-15,18H,3,6,10-12H2,(H,22,23)/t14-,15+,18+/m0/s1.
What are the key properties of [3-[[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methyl]-2-pyridinyl] hydrogen carbonate?
[3-[[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methyl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 339.39 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methyl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 118915457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).