tert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate

C20H30FN3O3 — CID 58817428

IUPACtert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2cc(F)ccc2N2CCNCC2)C1
InChIInChI=1S/C20H30FN3O3/c1-20(2,3)27-19(25)24-10-4-5-16(14-24)26-18-13-15(21)6-7-17(18)23-11-8-22-9-12-23/h6-7,13,16,22H,4-5,8-12,14H2,1-3H3
InChIKeyHWCCMEHGHJQRDB-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate

tert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate (PubChem CID 58817428) has the molecular formula C20H30FN3O3 and a molecular weight of 379.48 g/mol. Its IUPAC name is tert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate
PubChem CID58817428
Molecular FormulaC20H30FN3O3
Molecular Weight379.48 g/mol
Exact Mass379.23
IUPAC Nametert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2cc(F)ccc2N2CCNCC2)C1
InChIInChI=1S/C20H30FN3O3/c1-20(2,3)27-19(25)24-10-4-5-16(14-24)26-18-13-15(21)6-7-17(18)23-11-8-22-9-12-23/h6-7,13,16,22H,4-5,8-12,14H2,1-3H3
InChIKeyHWCCMEHGHJQRDB-UHFFFAOYSA-N
XLogP3.01
TPSA54.04 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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417508
tert-butyl (3R)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417826
tert-butyl 3-(2-piperazin-1-yl-4-propan-2-ylphenoxy)pyrrolidine-1-carboxylate
CID 58817363
tert-butyl 3-(6-fluoroquinolin-4-yl)oxypiperidine-1-carboxylate
CID 126573698
tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067
tert-butyl 3-(3-amino-5-fluorophenoxy)piperidine-1-carboxylate
CID 57433448
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 75993955
[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]-oxidoazanium
CID 142830467
tert-butyl 4-(4-piperazin-1-ylnaphthalen-1-yl)oxypiperidine-1-carboxylate
CID 130377878
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462
tert-butyl 5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 150768976

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate (CID 58817428) is tert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Oc2cc(F)ccc2N2CCNCC2)C1.
What is the InChIKey of tert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate?
The InChIKey is HWCCMEHGHJQRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O3/c1-20(2,3)27-19(25)24-10-4-5-16(14-24)26-18-13-15(21)6-7-17(18)23-11-8-22-9-12-23/h6-7,13,16,22H,4-5,8-12,14H2,1-3H3.
What are the key properties of tert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate?
tert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 58817428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).