tert-butyl 4-[1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate

C20H30FN3O3 — CID 67537478

IUPACtert-butyl 4-[1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CN(Cc3ccc(F)cc3)CC2O)CC1
InChIInChI=1S/C20H30FN3O3/c1-20(2,3)27-19(26)24-10-8-23(9-11-24)17-13-22(14-18(17)25)12-15-4-6-16(21)7-5-15/h4-7,17-18,25H,8-14H2,1-3H3
InChIKeyIVWHGAGHXLGPHV-UHFFFAOYSA-N
MW379.48 g/mol
LogP1.92
Rot. Bonds3

About tert-butyl 4-[1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate (PubChem CID 67537478) has the molecular formula C20H30FN3O3 and a molecular weight of 379.48 g/mol. Its IUPAC name is tert-butyl 4-[1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate
PubChem CID67537478
Molecular FormulaC20H30FN3O3
Molecular Weight379.48 g/mol
Exact Mass379.23
IUPAC Nametert-butyl 4-[1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CN(Cc3ccc(F)cc3)CC2O)CC1
InChIInChI=1S/C20H30FN3O3/c1-20(2,3)27-19(26)24-10-8-23(9-11-24)17-13-22(14-18(17)25)12-15-4-6-16(21)7-5-15/h4-7,17-18,25H,8-14H2,1-3H3
InChIKeyIVWHGAGHXLGPHV-UHFFFAOYSA-N
XLogP1.92
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate 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 tert-butyl 4-[1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate (CID 67537478) is tert-butyl 4-[1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CN(Cc3ccc(F)cc3)CC2O)CC1.
What is the InChIKey of tert-butyl 4-[1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate?
The InChIKey is IVWHGAGHXLGPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O3/c1-20(2,3)27-19(26)24-10-8-23(9-11-24)17-13-22(14-18(17)25)12-15-4-6-16(21)7-5-15/h4-7,17-18,25H,8-14H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67537478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).