tert-butyl 4-[4-[(2-fluorophenyl)methyl]-1-methoxycyclohexyl]piperazine-1-carboxylate

C23H35FN2O3 — CID 69349923

IUPACtert-butyl 4-[4-[(2-fluorophenyl)methyl]-1-methoxycyclohexyl]piperazine-1-carboxylate
SMILESCOC1(N2CCN(C(=O)OC(C)(C)C)CC2)CCC(Cc2ccccc2F)CC1
InChIInChI=1S/C23H35FN2O3/c1-22(2,3)29-21(27)25-13-15-26(16-14-25)23(28-4)11-9-18(10-12-23)17-19-7-5-6-8-20(19)24/h5-8,18H,9-17H2,1-4H3
InChIKeyIVBKBGHOUNIROD-UHFFFAOYSA-N
MW406.54 g/mol
LogP4.45
Rot. Bonds4

About tert-butyl 4-[4-[(2-fluorophenyl)methyl]-1-methoxycyclohexyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(2-fluorophenyl)methyl]-1-methoxycyclohexyl]piperazine-1-carboxylate (PubChem CID 69349923) has the molecular formula C23H35FN2O3 and a molecular weight of 406.54 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-fluorophenyl)methyl]-1-methoxycyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-fluorophenyl)methyl]-1-methoxycyclohexyl]piperazine-1-carboxylate
PubChem CID69349923
Molecular FormulaC23H35FN2O3
Molecular Weight406.54 g/mol
Exact Mass406.26
IUPAC Nametert-butyl 4-[4-[(2-fluorophenyl)methyl]-1-methoxycyclohexyl]piperazine-1-carboxylate
SMILESCOC1(N2CCN(C(=O)OC(C)(C)C)CC2)CCC(Cc2ccccc2F)CC1
InChIInChI=1S/C23H35FN2O3/c1-22(2,3)29-21(27)25-13-15-26(16-14-25)23(28-4)11-9-18(10-12-23)17-19-7-5-6-8-20(19)24/h5-8,18H,9-17H2,1-4H3
InChIKeyIVBKBGHOUNIROD-UHFFFAOYSA-N
XLogP4.45
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 167313825
tert-butyl 4-[(2-fluorophenyl)methyl]-4-methoxypiperidine-1-carboxylate
CID 18794739
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 3-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928512
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate
CID 174479489
tert-butyl 4-[(2-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 71629905
tert-butyl 4-[[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111266852
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162647853

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-fluorophenyl)methyl]-1-methoxycyclohexyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-fluorophenyl)methyl]-1-methoxycyclohexyl]piperazine-1-carboxylate (CID 69349923) is tert-butyl 4-[4-[(2-fluorophenyl)methyl]-1-methoxycyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-fluorophenyl)methyl]-1-methoxycyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-fluorophenyl)methyl]-1-methoxycyclohexyl]piperazine-1-carboxylate is COC1(N2CCN(C(=O)OC(C)(C)C)CC2)CCC(Cc2ccccc2F)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2-fluorophenyl)methyl]-1-methoxycyclohexyl]piperazine-1-carboxylate?
The InChIKey is IVBKBGHOUNIROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN2O3/c1-22(2,3)29-21(27)25-13-15-26(16-14-25)23(28-4)11-9-18(10-12-23)17-19-7-5-6-8-20(19)24/h5-8,18H,9-17H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(2-fluorophenyl)methyl]-1-methoxycyclohexyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(2-fluorophenyl)methyl]-1-methoxycyclohexyl]piperazine-1-carboxylate has a molecular weight of 406.54 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-[(2-fluorophenyl)methyl]-1-methoxycyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 69349923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).