(2S,3S,5R)-2-benzyl-5-nonylpyrrolidin-3-ol

C20H33NO — CID 10780776

IUPAC(2S,3S,5R)-2-benzyl-5-nonylpyrrolidin-3-ol
SMILESCCCCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C20H33NO/c1-2-3-4-5-6-7-11-14-18-16-20(22)19(21-18)15-17-12-9-8-10-13-17/h8-10,12-13,18-22H,2-7,11,14-16H2,1H3/t18-,19+,20+/m1/s1
InChIKeyXLKWRWSHETWXQX-AABGKKOBSA-N
MW303.49 g/mol
LogP4.46
Rot. Bonds10

About (2S,3S,5R)-2-benzyl-5-nonylpyrrolidin-3-ol

(2S,3S,5R)-2-benzyl-5-nonylpyrrolidin-3-ol (PubChem CID 10780776) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is (2S,3S,5R)-2-benzyl-5-nonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-2-benzyl-5-nonylpyrrolidin-3-ol
PubChem CID10780776
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name(2S,3S,5R)-2-benzyl-5-nonylpyrrolidin-3-ol
SMILESCCCCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C20H33NO/c1-2-3-4-5-6-7-11-14-18-16-20(22)19(21-18)15-17-12-9-8-10-13-17/h8-10,12-13,18-22H,2-7,11,14-16H2,1H3/t18-,19+,20+/m1/s1
InChIKeyXLKWRWSHETWXQX-AABGKKOBSA-N
XLogP4.46
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-benzyl-5-nonylpyrrolidin-3-ol?
The IUPAC name of (2S,3S,5R)-2-benzyl-5-nonylpyrrolidin-3-ol (CID 10780776) is (2S,3S,5R)-2-benzyl-5-nonylpyrrolidin-3-ol.
What is the SMILES notation for (2S,3S,5R)-2-benzyl-5-nonylpyrrolidin-3-ol?
The canonical SMILES for (2S,3S,5R)-2-benzyl-5-nonylpyrrolidin-3-ol is CCCCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1.
What is the InChIKey of (2S,3S,5R)-2-benzyl-5-nonylpyrrolidin-3-ol?
The InChIKey is XLKWRWSHETWXQX-AABGKKOBSA-N. The full InChI is InChI=1S/C20H33NO/c1-2-3-4-5-6-7-11-14-18-16-20(22)19(21-18)15-17-12-9-8-10-13-17/h8-10,12-13,18-22H,2-7,11,14-16H2,1H3/t18-,19+,20+/m1/s1.
What are the key properties of (2S,3S,5R)-2-benzyl-5-nonylpyrrolidin-3-ol?
(2S,3S,5R)-2-benzyl-5-nonylpyrrolidin-3-ol has a molecular weight of 303.49 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-benzyl-5-nonylpyrrolidin-3-ol is sourced from PubChem (CID 10780776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).