(3S)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-3-ol

C20H33NO — CID 72735616

IUPAC(3S)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-3-ol
SMILESCCCCCCCCc1ccc(CCN2CC[C@H](O)C2)cc1
InChIInChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-15-21-16-14-20(22)17-21/h9-12,20,22H,2-8,13-17H2,1H3/t20-/m0/s1
InChIKeySCDLEAJFMXPOKO-FQEVSTJZSA-N
MW303.49 g/mol
LogP4.20
Rot. Bonds10

About (3S)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-3-ol

(3S)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-3-ol (PubChem CID 72735616) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is (3S)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-3-ol
PubChem CID72735616
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name(3S)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-3-ol
SMILESCCCCCCCCc1ccc(CCN2CC[C@H](O)C2)cc1
InChIInChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-15-21-16-14-20(22)17-21/h9-12,20,22H,2-8,13-17H2,1H3/t20-/m0/s1
InChIKeySCDLEAJFMXPOKO-FQEVSTJZSA-N
XLogP4.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 54.20
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

1-[3-(4-Tert-butylphenyl)-2-methylpropyl]piperidin-4-ol
CID 13607663
1-(2-Phenylpropyl)piperidin-4-ol
CID 2846178
(R)-(+)-1-Benzyl-3-pyrrolidinol
CID 643472
RB-042 HCl
CID 72735621
Preussin I
CID 145964355
1-(4-Phenyl-piperidin-1-yl)-butan-2-ol
CID 3078235
N-benzyl-3-pyrrolidinol
CID 69889
(S)-(-)-1-Benzyl-3-pyrrolidinol
CID 2733875
2-[(3-Phenylpropyl)(propyl)amino]ethanol
CID 756834
(2R)-3-[(2R,5S)-2,5-bis(2-phenylethyl)pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
CID 73351949
[(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride
CID 162654890
[(2R)-1-[(4-dodecylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride
CID 162661440

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-3-ol (CID 72735616) is (3S)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-3-ol is CCCCCCCCc1ccc(CCN2CC[C@H](O)C2)cc1.
What is the InChIKey of (3S)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-3-ol?
The InChIKey is SCDLEAJFMXPOKO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-15-21-16-14-20(22)17-21/h9-12,20,22H,2-8,13-17H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-3-ol?
(3S)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-3-ol has a molecular weight of 303.49 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 72735616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).