1-[1-tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one

C15H28FNO — CID 126639440

IUPAC1-[1-tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(F)C1CC(C(=O)C(C)(C)C)N(C(C)(C)C)C1
InChIInChI=1S/C15H28FNO/c1-10(16)11-8-12(13(18)14(2,3)4)17(9-11)15(5,6)7/h10-12H,8-9H2,1-7H3
InChIKeyAYOIZKOEYDRXLA-UHFFFAOYSA-N
MW257.39 g/mol
LogP3.45
Rot. Bonds2

About 1-[1-tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one

1-[1-tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 126639440) has the molecular formula C15H28FNO and a molecular weight of 257.39 g/mol. Its IUPAC name is 1-[1-tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[1-tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID126639440
Molecular FormulaC15H28FNO
Molecular Weight257.39 g/mol
Exact Mass257.22
IUPAC Name1-[1-tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(F)C1CC(C(=O)C(C)(C)C)N(C(C)(C)C)C1
InChIInChI=1S/C15H28FNO/c1-10(16)11-8-12(13(18)14(2,3)4)17(9-11)15(5,6)7/h10-12H,8-9H2,1-7H3
InChIKeyAYOIZKOEYDRXLA-UHFFFAOYSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[1-tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[1-tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one (CID 126639440) is 1-[1-tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[1-tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[1-tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one is CC(F)C1CC(C(=O)C(C)(C)C)N(C(C)(C)C)C1.
What is the InChIKey of 1-[1-tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is AYOIZKOEYDRXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28FNO/c1-10(16)11-8-12(13(18)14(2,3)4)17(9-11)15(5,6)7/h10-12H,8-9H2,1-7H3.
What are the key properties of 1-[1-tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
1-[1-tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 257.39 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 126639440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).