(2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol

C19H31NO — CID 102367581

IUPAC(2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol
SMILESCCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1C
InChIInChI=1S/C19H31NO/c1-3-4-5-6-10-13-17-15-19(21)18(20(17)2)14-16-11-8-7-9-12-16/h7-9,11-12,17-19,21H,3-6,10,13-15H2,1-2H3/t17-,18+,19+/m1/s1
InChIKeyWVQIMRKACPTMIH-QYZOEREBSA-N
MW289.46 g/mol
LogP4.02
Rot. Bonds8

About (2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol

(2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol (PubChem CID 102367581) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is (2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol
PubChem CID102367581
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name(2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol
SMILESCCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1C
InChIInChI=1S/C19H31NO/c1-3-4-5-6-10-13-17-15-19(21)18(20(17)2)14-16-11-8-7-9-12-16/h7-9,11-12,17-19,21H,3-6,10,13-15H2,1-2H3/t17-,18+,19+/m1/s1
InChIKeyWVQIMRKACPTMIH-QYZOEREBSA-N
XLogP4.02
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol
CID 163117310
(2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol
CID 102188992
3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid
CID 163116148
[(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 11362468
(4R,6R)-4-benzyl-6-dodecyl-1-hydroxypiperidin-2-one
CID 54360295
2-benzyl-1-octylaziridine
CID 102467094
2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol
CID 174381616
(5S,6R,11R)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
CID 177478548
1-benzylsulfonyl-2-decylpyrrolidine
CID 59852625
2-benzyl-1-decyl-3-hexadecyl-2H-imidazole
CID 69396919
2-benzyl-1-dodecyl-3-nonadecyl-2H-imidazole
CID 69388408
(3S,9S,10R)-3,9-dibenzyl-2-heptyl-10-hydroxy-8-methyl-6-propan-2-yl-1-oxa-5,8-diazacyclododecane-4,12-dione
CID 177494839

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol?
The IUPAC name of (2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol (CID 102367581) is (2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol?
The canonical SMILES for (2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol is CCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1C.
What is the InChIKey of (2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol?
The InChIKey is WVQIMRKACPTMIH-QYZOEREBSA-N. The full InChI is InChI=1S/C19H31NO/c1-3-4-5-6-10-13-17-15-19(21)18(20(17)2)14-16-11-8-7-9-12-16/h7-9,11-12,17-19,21H,3-6,10,13-15H2,1-2H3/t17-,18+,19+/m1/s1.
What are the key properties of (2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol?
(2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol has a molecular weight of 289.46 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 102367581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).