tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate

C21H31FN2O3 — CID 168514807

IUPACtert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(F)cc2N2CCCC2)CC1
InChIInChI=1S/C21H31FN2O3/c1-21(2,3)27-20(25)24-12-8-16(9-13-24)15-26-19-7-6-17(22)14-18(19)23-10-4-5-11-23/h6-7,14,16H,4-5,8-13,15H2,1-3H3
InChIKeyCUIZSVLVPVBPEX-UHFFFAOYSA-N
MW378.49 g/mol
LogP4.45
Rot. Bonds4

About tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate (PubChem CID 168514807) has the molecular formula C21H31FN2O3 and a molecular weight of 378.49 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
PubChem CID168514807
Molecular FormulaC21H31FN2O3
Molecular Weight378.49 g/mol
Exact Mass378.23
IUPAC Nametert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(F)cc2N2CCCC2)CC1
InChIInChI=1S/C21H31FN2O3/c1-21(2,3)27-20(25)24-12-8-16(9-13-24)15-26-19-7-6-17(22)14-18(19)23-10-4-5-11-23/h6-7,14,16H,4-5,8-13,15H2,1-3H3
InChIKeyCUIZSVLVPVBPEX-UHFFFAOYSA-N
XLogP4.45
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate (CID 168514807) is tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccc(F)cc2N2CCCC2)CC1.
What is the InChIKey of tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is CUIZSVLVPVBPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O3/c1-21(2,3)27-20(25)24-12-8-16(9-13-24)15-26-19-7-6-17(22)14-18(19)23-10-4-5-11-23/h6-7,14,16H,4-5,8-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 378.49 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 168514807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).