1-phenyl-2-pyrrolidin-1-ylheptan-1-one

C17H25NO — CID 69245534

IUPAC1-phenyl-2-pyrrolidin-1-ylheptan-1-one
SMILESCCCCCC(C(=O)c1ccccc1)N1CCCC1
InChIInChI=1S/C17H25NO/c1-2-3-5-12-16(18-13-8-9-14-18)17(19)15-10-6-4-7-11-15/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3
InChIKeyDLRWKNLMJAIFQB-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.91
Rot. Bonds7

About 1-phenyl-2-pyrrolidin-1-ylheptan-1-one

1-phenyl-2-pyrrolidin-1-ylheptan-1-one (PubChem CID 69245534) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-phenyl-2-pyrrolidin-1-ylheptan-1-one.

Molecular Properties

Compound Name1-phenyl-2-pyrrolidin-1-ylheptan-1-one
PubChem CID69245534
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-phenyl-2-pyrrolidin-1-ylheptan-1-one
SMILESCCCCCC(C(=O)c1ccccc1)N1CCCC1
InChIInChI=1S/C17H25NO/c1-2-3-5-12-16(18-13-8-9-14-18)17(19)15-10-6-4-7-11-15/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3
InChIKeyDLRWKNLMJAIFQB-UHFFFAOYSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
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 1-phenyl-2-pyrrolidin-1-ylheptan-1-one?
The IUPAC name of 1-phenyl-2-pyrrolidin-1-ylheptan-1-one (CID 69245534) is 1-phenyl-2-pyrrolidin-1-ylheptan-1-one.
What is the SMILES notation for 1-phenyl-2-pyrrolidin-1-ylheptan-1-one?
The canonical SMILES for 1-phenyl-2-pyrrolidin-1-ylheptan-1-one is CCCCCC(C(=O)c1ccccc1)N1CCCC1.
What is the InChIKey of 1-phenyl-2-pyrrolidin-1-ylheptan-1-one?
The InChIKey is DLRWKNLMJAIFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-2-3-5-12-16(18-13-8-9-14-18)17(19)15-10-6-4-7-11-15/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3.
What are the key properties of 1-phenyl-2-pyrrolidin-1-ylheptan-1-one?
1-phenyl-2-pyrrolidin-1-ylheptan-1-one has a molecular weight of 259.39 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-pyrrolidin-1-ylheptan-1-one is sourced from PubChem (CID 69245534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).