1-benzyl-5-heptoxypyrrolidin-2-one

C18H27NO2 — CID 3077964

IUPAC1-benzyl-5-heptoxypyrrolidin-2-one
SMILESCCCCCCCOC1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H27NO2/c1-2-3-4-5-9-14-21-18-13-12-17(20)19(18)15-16-10-7-6-8-11-16/h6-8,10-11,18H,2-5,9,12-15H2,1H3
InChIKeyKVJKYVNTZDTLAH-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.12
Rot. Bonds9

About 1-benzyl-5-heptoxypyrrolidin-2-one

1-benzyl-5-heptoxypyrrolidin-2-one (PubChem CID 3077964) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-benzyl-5-heptoxypyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-heptoxypyrrolidin-2-one
PubChem CID3077964
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-benzyl-5-heptoxypyrrolidin-2-one
SMILESCCCCCCCOC1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H27NO2/c1-2-3-4-5-9-14-21-18-13-12-17(20)19(18)15-16-10-7-6-8-11-16/h6-8,10-11,18H,2-5,9,12-15H2,1H3
InChIKeyKVJKYVNTZDTLAH-UHFFFAOYSA-N
XLogP4.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.12
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-benzyl-5-heptoxypyrrolidin-2-one?
The IUPAC name of 1-benzyl-5-heptoxypyrrolidin-2-one (CID 3077964) is 1-benzyl-5-heptoxypyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-5-heptoxypyrrolidin-2-one?
The canonical SMILES for 1-benzyl-5-heptoxypyrrolidin-2-one is CCCCCCCOC1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-heptoxypyrrolidin-2-one?
The InChIKey is KVJKYVNTZDTLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-2-3-4-5-9-14-21-18-13-12-17(20)19(18)15-16-10-7-6-8-11-16/h6-8,10-11,18H,2-5,9,12-15H2,1H3.
What are the key properties of 1-benzyl-5-heptoxypyrrolidin-2-one?
1-benzyl-5-heptoxypyrrolidin-2-one has a molecular weight of 289.42 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-heptoxypyrrolidin-2-one is sourced from PubChem (CID 3077964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).