1,3,3,4-tetrabutylpyrrolidin-2-one

C20H39NO — CID 141072200

IUPAC1,3,3,4-tetrabutylpyrrolidin-2-one
SMILESCCCCC1CN(CCCC)C(=O)C1(CCCC)CCCC
InChIInChI=1S/C20H39NO/c1-5-9-13-18-17-21(16-12-8-4)19(22)20(18,14-10-6-2)15-11-7-3/h18H,5-17H2,1-4H3
InChIKeyDPHAFUWHIFIPHO-UHFFFAOYSA-N
MW309.54 g/mol
LogP5.80
Rot. Bonds12

About 1,3,3,4-tetrabutylpyrrolidin-2-one

1,3,3,4-tetrabutylpyrrolidin-2-one (PubChem CID 141072200) has the molecular formula C20H39NO and a molecular weight of 309.54 g/mol. Its IUPAC name is 1,3,3,4-tetrabutylpyrrolidin-2-one.

Molecular Properties

Compound Name1,3,3,4-tetrabutylpyrrolidin-2-one
PubChem CID141072200
Molecular FormulaC20H39NO
Molecular Weight309.54 g/mol
Exact Mass309.30
IUPAC Name1,3,3,4-tetrabutylpyrrolidin-2-one
SMILESCCCCC1CN(CCCC)C(=O)C1(CCCC)CCCC
InChIInChI=1S/C20H39NO/c1-5-9-13-18-17-21(16-12-8-4)19(22)20(18,14-10-6-2)15-11-7-3/h18H,5-17H2,1-4H3
InChIKeyDPHAFUWHIFIPHO-UHFFFAOYSA-N
XLogP5.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.54
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,3,4-tetrabutylpyrrolidin-2-one?
The IUPAC name of 1,3,3,4-tetrabutylpyrrolidin-2-one (CID 141072200) is 1,3,3,4-tetrabutylpyrrolidin-2-one.
What is the SMILES notation for 1,3,3,4-tetrabutylpyrrolidin-2-one?
The canonical SMILES for 1,3,3,4-tetrabutylpyrrolidin-2-one is CCCCC1CN(CCCC)C(=O)C1(CCCC)CCCC.
What is the InChIKey of 1,3,3,4-tetrabutylpyrrolidin-2-one?
The InChIKey is DPHAFUWHIFIPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO/c1-5-9-13-18-17-21(16-12-8-4)19(22)20(18,14-10-6-2)15-11-7-3/h18H,5-17H2,1-4H3.
What are the key properties of 1,3,3,4-tetrabutylpyrrolidin-2-one?
1,3,3,4-tetrabutylpyrrolidin-2-one has a molecular weight of 309.54 g/mol, XLogP of 5.80, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,4-tetrabutylpyrrolidin-2-one is sourced from PubChem (CID 141072200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).