tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate

C18H26FN3O3 — CID 167356878

IUPACtert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(C(=O)NCCc2ccc(F)cc2)C1
InChIInChI=1S/C18H26FN3O3/c1-18(2,3)25-17(24)22-11-10-20-15(12-22)16(23)21-9-8-13-4-6-14(19)7-5-13/h4-7,15,20H,8-12H2,1-3H3,(H,21,23)
InChIKeyKGONOJIPGKZURM-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.69
Rot. Bonds4

About tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate

tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate (PubChem CID 167356878) has the molecular formula C18H26FN3O3 and a molecular weight of 351.42 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
PubChem CID167356878
Molecular FormulaC18H26FN3O3
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC Nametert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(C(=O)NCCc2ccc(F)cc2)C1
InChIInChI=1S/C18H26FN3O3/c1-18(2,3)25-17(24)22-11-10-20-15(12-22)16(23)21-9-8-13-4-6-14(19)7-5-13/h4-7,15,20H,8-12H2,1-3H3,(H,21,23)
InChIKeyKGONOJIPGKZURM-UHFFFAOYSA-N
XLogP1.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
tert-butyl (3R,4R)-3-[2-(4-fluorophenyl)ethylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846366
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024
tert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 154961403
tert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide)
CID 145434374
1-O-tert-butyl 3-O-[[4-(4-fluorophenyl)phenyl]sulfonylamino] (3R)-piperazine-1,3-dicarboxylate
CID 70184072
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
CID 30264016
tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate
CID 150651701
(2S)-N-[2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119263955
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate
CID 129217036
tert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate
CID 71167965

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate (CID 167356878) is tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(C(=O)NCCc2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is KGONOJIPGKZURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O3/c1-18(2,3)25-17(24)22-11-10-20-15(12-22)16(23)21-9-8-13-4-6-14(19)7-5-13/h4-7,15,20H,8-12H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate?
tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 351.42 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 167356878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).