3-(tert-butylamino)-5,5-dimethyl-1-pyrrolidin-1-ylhexane-1,4-dione

C16H30N2O2 — CID 20750375

IUPAC3-(tert-butylamino)-5,5-dimethyl-1-pyrrolidin-1-ylhexane-1,4-dione
SMILESCC(C)(C)NC(CC(=O)N1CCCC1)C(=O)C(C)(C)C
InChIInChI=1S/C16H30N2O2/c1-15(2,3)14(20)12(17-16(4,5)6)11-13(19)18-9-7-8-10-18/h12,17H,7-11H2,1-6H3
InChIKeySJUJGHACRQQZDK-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.37
Rot. Bonds4

About 3-(tert-butylamino)-5,5-dimethyl-1-pyrrolidin-1-ylhexane-1,4-dione

3-(tert-butylamino)-5,5-dimethyl-1-pyrrolidin-1-ylhexane-1,4-dione (PubChem CID 20750375) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-(tert-butylamino)-5,5-dimethyl-1-pyrrolidin-1-ylhexane-1,4-dione.

Molecular Properties

Compound Name3-(tert-butylamino)-5,5-dimethyl-1-pyrrolidin-1-ylhexane-1,4-dione
PubChem CID20750375
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name3-(tert-butylamino)-5,5-dimethyl-1-pyrrolidin-1-ylhexane-1,4-dione
SMILESCC(C)(C)NC(CC(=O)N1CCCC1)C(=O)C(C)(C)C
InChIInChI=1S/C16H30N2O2/c1-15(2,3)14(20)12(17-16(4,5)6)11-13(19)18-9-7-8-10-18/h12,17H,7-11H2,1-6H3
InChIKeySJUJGHACRQQZDK-UHFFFAOYSA-N
XLogP2.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-5,5-dimethyl-1-pyrrolidin-1-ylhexane-1,4-dione?
The IUPAC name of 3-(tert-butylamino)-5,5-dimethyl-1-pyrrolidin-1-ylhexane-1,4-dione (CID 20750375) is 3-(tert-butylamino)-5,5-dimethyl-1-pyrrolidin-1-ylhexane-1,4-dione.
What is the SMILES notation for 3-(tert-butylamino)-5,5-dimethyl-1-pyrrolidin-1-ylhexane-1,4-dione?
The canonical SMILES for 3-(tert-butylamino)-5,5-dimethyl-1-pyrrolidin-1-ylhexane-1,4-dione is CC(C)(C)NC(CC(=O)N1CCCC1)C(=O)C(C)(C)C.
What is the InChIKey of 3-(tert-butylamino)-5,5-dimethyl-1-pyrrolidin-1-ylhexane-1,4-dione?
The InChIKey is SJUJGHACRQQZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-15(2,3)14(20)12(17-16(4,5)6)11-13(19)18-9-7-8-10-18/h12,17H,7-11H2,1-6H3.
What are the key properties of 3-(tert-butylamino)-5,5-dimethyl-1-pyrrolidin-1-ylhexane-1,4-dione?
3-(tert-butylamino)-5,5-dimethyl-1-pyrrolidin-1-ylhexane-1,4-dione has a molecular weight of 282.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-5,5-dimethyl-1-pyrrolidin-1-ylhexane-1,4-dione is sourced from PubChem (CID 20750375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).