2-methoxy-4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenol

C18H22N2O2 — CID 99842894

IUPAC2-methoxy-4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenol
SMILESCOc1cc(CN2C[C@@H](C)C[C@@H]2c2cccnc2)ccc1O
InChIInChI=1S/C18H22N2O2/c1-13-8-16(15-4-3-7-19-10-15)20(11-13)12-14-5-6-17(21)18(9-14)22-2/h3-7,9-10,13,16,21H,8,11-12H2,1-2H3/t13-,16+/m0/s1
InChIKeyJGRMUGFLDRYDSS-XJKSGUPXSA-N
MW298.39 g/mol
LogP3.38
Rot. Bonds4

About 2-methoxy-4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenol

2-methoxy-4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenol (PubChem CID 99842894) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-methoxy-4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenol
PubChem CID99842894
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name2-methoxy-4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenol
SMILESCOc1cc(CN2C[C@@H](C)C[C@@H]2c2cccnc2)ccc1O
InChIInChI=1S/C18H22N2O2/c1-13-8-16(15-4-3-7-19-10-15)20(11-13)12-14-5-6-17(21)18(9-14)22-2/h3-7,9-10,13,16,21H,8,11-12H2,1-2H3/t13-,16+/m0/s1
InChIKeyJGRMUGFLDRYDSS-XJKSGUPXSA-N
XLogP3.38
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenol?
The IUPAC name of 2-methoxy-4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenol (CID 99842894) is 2-methoxy-4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenol is COc1cc(CN2C[C@@H](C)C[C@@H]2c2cccnc2)ccc1O.
What is the InChIKey of 2-methoxy-4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenol?
The InChIKey is JGRMUGFLDRYDSS-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-13-8-16(15-4-3-7-19-10-15)20(11-13)12-14-5-6-17(21)18(9-14)22-2/h3-7,9-10,13,16,21H,8,11-12H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of 2-methoxy-4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenol?
2-methoxy-4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenol has a molecular weight of 298.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenol is sourced from PubChem (CID 99842894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).