(2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol

C22H37NO2 — CID 102188992

IUPAC(2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol
SMILESCCCCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccc(OC)cc2)N1C
InChIInChI=1S/C22H37NO2/c1-4-5-6-7-8-9-10-11-19-17-22(24)21(23(19)2)16-18-12-14-20(25-3)15-13-18/h12-15,19,21-22,24H,4-11,16-17H2,1-3H3/t19-,21+,22+/m1/s1
InChIKeyPUQKCEULCZCOEI-HJNYFJLDSA-N
MW347.54 g/mol
LogP4.81
Rot. Bonds11

About (2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol

(2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol (PubChem CID 102188992) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is (2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol
PubChem CID102188992
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name(2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol
SMILESCCCCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccc(OC)cc2)N1C
InChIInChI=1S/C22H37NO2/c1-4-5-6-7-8-9-10-11-19-17-22(24)21(23(19)2)16-18-12-14-20(25-3)15-13-18/h12-15,19,21-22,24H,4-11,16-17H2,1-3H3/t19-,21+,22+/m1/s1
InChIKeyPUQKCEULCZCOEI-HJNYFJLDSA-N
XLogP4.81
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid
CID 163116148
(2R,3S)-5-butoxy-3-[(4-methoxyphenyl)methyl]-2-pentyloxolane
CID 11175036
(2R,3R,4R,5R)-5-decyl-2-methoxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol
CID 100962299
1-(4-methoxyphenyl)heptan-2-amine
CID 61079044
3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid
CID 118903320
(4R,6R)-4-benzyl-6-dodecyl-1-hydroxypiperidin-2-one
CID 54360295
1-(4-methoxyphenyl)nonan-2-ol
CID 62608606
2-(4-methoxyphenyl)-1-(4-pentylpiperazin-1-yl)ethanone
CID 113075099
2-[(4-methoxyphenyl)methyl]heptan-1-ol
CID 66060559
1-(4-methoxyphenyl)nonan-3-ol
CID 65444716
2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane
CID 57282111
2-hexyl-6-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384918

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol?
The IUPAC name of (2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol (CID 102188992) is (2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol.
What is the SMILES notation for (2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol?
The canonical SMILES for (2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol is CCCCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccc(OC)cc2)N1C.
What is the InChIKey of (2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol?
The InChIKey is PUQKCEULCZCOEI-HJNYFJLDSA-N. The full InChI is InChI=1S/C22H37NO2/c1-4-5-6-7-8-9-10-11-19-17-22(24)21(23(19)2)16-18-12-14-20(25-3)15-13-18/h12-15,19,21-22,24H,4-11,16-17H2,1-3H3/t19-,21+,22+/m1/s1.
What are the key properties of (2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol?
(2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol has a molecular weight of 347.54 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol is sourced from PubChem (CID 102188992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).