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

C18H29NO — CID 146684014

IUPAC(2S,3S,5R)-2-benzyl-5-heptylpyrrolidin-3-ol
SMILESCCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C18H29NO/c1-2-3-4-5-9-12-16-14-18(20)17(19-16)13-15-10-7-6-8-11-15/h6-8,10-11,16-20H,2-5,9,12-14H2,1H3/t16-,17+,18+/m1/s1
InChIKeyZWOWUVBTGMGXFA-SQNIBIBYSA-N
MW275.44 g/mol
LogP3.68
Rot. Bonds8

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

(2S,3S,5R)-2-benzyl-5-heptylpyrrolidin-3-ol (PubChem CID 146684014) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is (2S,3S,5R)-2-benzyl-5-heptylpyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-2-benzyl-5-heptylpyrrolidin-3-ol
PubChem CID146684014
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name(2S,3S,5R)-2-benzyl-5-heptylpyrrolidin-3-ol
SMILESCCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C18H29NO/c1-2-3-4-5-9-12-16-14-18(20)17(19-16)13-15-10-7-6-8-11-15/h6-8,10-11,16-20H,2-5,9,12-14H2,1H3/t16-,17+,18+/m1/s1
InChIKeyZWOWUVBTGMGXFA-SQNIBIBYSA-N
XLogP3.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.68
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-heptylpyrrolidin-3-ol?
The IUPAC name of (2S,3S,5R)-2-benzyl-5-heptylpyrrolidin-3-ol (CID 146684014) is (2S,3S,5R)-2-benzyl-5-heptylpyrrolidin-3-ol.
What is the SMILES notation for (2S,3S,5R)-2-benzyl-5-heptylpyrrolidin-3-ol?
The canonical SMILES for (2S,3S,5R)-2-benzyl-5-heptylpyrrolidin-3-ol is CCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1.
What is the InChIKey of (2S,3S,5R)-2-benzyl-5-heptylpyrrolidin-3-ol?
The InChIKey is ZWOWUVBTGMGXFA-SQNIBIBYSA-N. The full InChI is InChI=1S/C18H29NO/c1-2-3-4-5-9-12-16-14-18(20)17(19-16)13-15-10-7-6-8-11-15/h6-8,10-11,16-20H,2-5,9,12-14H2,1H3/t16-,17+,18+/m1/s1.
What are the key properties of (2S,3S,5R)-2-benzyl-5-heptylpyrrolidin-3-ol?
(2S,3S,5R)-2-benzyl-5-heptylpyrrolidin-3-ol has a molecular weight of 275.44 g/mol, XLogP of 3.68, 8 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-heptylpyrrolidin-3-ol is sourced from PubChem (CID 146684014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).