[(3S,4S)-1-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylpyrrolidin-3-yl]methanol

C18H22N2O2 — CID 110203394

IUPAC[(3S,4S)-1-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylpyrrolidin-3-yl]methanol
SMILESCOc1cccc(CN2C[C@@H](CO)[C@H](c3ccccn3)C2)c1
InChIInChI=1S/C18H22N2O2/c1-22-16-6-4-5-14(9-16)10-20-11-15(13-21)17(12-20)18-7-2-3-8-19-18/h2-9,15,17,21H,10-13H2,1H3/t15-,17+/m0/s1
InChIKeyLTPBELCCXVSATK-DOTOQJQBSA-N
MW298.39 g/mol
LogP2.30
Rot. Bonds5

About [(3S,4S)-1-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylpyrrolidin-3-yl]methanol

[(3S,4S)-1-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylpyrrolidin-3-yl]methanol (PubChem CID 110203394) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is [(3S,4S)-1-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-1-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylpyrrolidin-3-yl]methanol
PubChem CID110203394
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name[(3S,4S)-1-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylpyrrolidin-3-yl]methanol
SMILESCOc1cccc(CN2C[C@@H](CO)[C@H](c3ccccn3)C2)c1
InChIInChI=1S/C18H22N2O2/c1-22-16-6-4-5-14(9-16)10-20-11-15(13-21)17(12-20)18-7-2-3-8-19-18/h2-9,15,17,21H,10-13H2,1H3/t15-,17+/m0/s1
InChIKeyLTPBELCCXVSATK-DOTOQJQBSA-N
XLogP2.30
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-1-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylpyrrolidin-3-yl]methanol (CID 110203394) is [(3S,4S)-1-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-1-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-1-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylpyrrolidin-3-yl]methanol is COc1cccc(CN2C[C@@H](CO)[C@H](c3ccccn3)C2)c1.
What is the InChIKey of [(3S,4S)-1-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylpyrrolidin-3-yl]methanol?
The InChIKey is LTPBELCCXVSATK-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-22-16-6-4-5-14(9-16)10-20-11-15(13-21)17(12-20)18-7-2-3-8-19-18/h2-9,15,17,21H,10-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of [(3S,4S)-1-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylpyrrolidin-3-yl]methanol?
[(3S,4S)-1-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylpyrrolidin-3-yl]methanol has a molecular weight of 298.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 110203394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).