tert-butyl 4-(4-ethoxycarbonyl-2-fluorocyclohexyl)piperazine-1-carboxylate

C18H31FN2O4 — CID 70980970

IUPACtert-butyl 4-(4-ethoxycarbonyl-2-fluorocyclohexyl)piperazine-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)C(F)C1
InChIInChI=1S/C18H31FN2O4/c1-5-24-16(22)13-6-7-15(14(19)12-13)20-8-10-21(11-9-20)17(23)25-18(2,3)4/h13-15H,5-12H2,1-4H3
InChIKeyZQJFFDZMRGMIOA-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.61
Rot. Bonds3

About tert-butyl 4-(4-ethoxycarbonyl-2-fluorocyclohexyl)piperazine-1-carboxylate

tert-butyl 4-(4-ethoxycarbonyl-2-fluorocyclohexyl)piperazine-1-carboxylate (PubChem CID 70980970) has the molecular formula C18H31FN2O4 and a molecular weight of 358.45 g/mol. Its IUPAC name is tert-butyl 4-(4-ethoxycarbonyl-2-fluorocyclohexyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethoxycarbonyl-2-fluorocyclohexyl)piperazine-1-carboxylate
PubChem CID70980970
Molecular FormulaC18H31FN2O4
Molecular Weight358.45 g/mol
Exact Mass358.23
IUPAC Nametert-butyl 4-(4-ethoxycarbonyl-2-fluorocyclohexyl)piperazine-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)C(F)C1
InChIInChI=1S/C18H31FN2O4/c1-5-24-16(22)13-6-7-15(14(19)12-13)20-8-10-21(11-9-20)17(23)25-18(2,3)4/h13-15H,5-12H2,1-4H3
InChIKeyZQJFFDZMRGMIOA-UHFFFAOYSA-N
XLogP2.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate
CID 172915911
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
CID 123273994
tert-butyl 4-[(1S,3R)-3-ethoxycarbonylcyclohexyl]-4-hydroxypiperidine-1-carboxylate
CID 129387396
tert-butyl 4-[(1R,2R)-2-aminocyclopentyl]piperazine-1-carboxylate
CID 129462828
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate
CID 122199555
ethyl 3,4-difluorocyclopentane-1-carboxylate
CID 155893125
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
tert-butyl 4-(2-hydroxycyclopentyl)piperazine-1-carboxylate
CID 82123805
ethyl 1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]piperidine-3-carboxylate
CID 142693827
tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate
CID 23000690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethoxycarbonyl-2-fluorocyclohexyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-ethoxycarbonyl-2-fluorocyclohexyl)piperazine-1-carboxylate (CID 70980970) is tert-butyl 4-(4-ethoxycarbonyl-2-fluorocyclohexyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-ethoxycarbonyl-2-fluorocyclohexyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-ethoxycarbonyl-2-fluorocyclohexyl)piperazine-1-carboxylate is CCOC(=O)C1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)C(F)C1.
What is the InChIKey of tert-butyl 4-(4-ethoxycarbonyl-2-fluorocyclohexyl)piperazine-1-carboxylate?
The InChIKey is ZQJFFDZMRGMIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN2O4/c1-5-24-16(22)13-6-7-15(14(19)12-13)20-8-10-21(11-9-20)17(23)25-18(2,3)4/h13-15H,5-12H2,1-4H3.
What are the key properties of tert-butyl 4-(4-ethoxycarbonyl-2-fluorocyclohexyl)piperazine-1-carboxylate?
tert-butyl 4-(4-ethoxycarbonyl-2-fluorocyclohexyl)piperazine-1-carboxylate has a molecular weight of 358.45 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethoxycarbonyl-2-fluorocyclohexyl)piperazine-1-carboxylate is sourced from PubChem (CID 70980970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).