tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate

C18H27FN2O4 — CID 146327995

IUPACtert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
SMILESCOCCOc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C18H27FN2O4/c1-18(2,3)25-17(22)21-9-7-20(8-10-21)14-5-6-16(15(19)13-14)24-12-11-23-4/h5-6,13H,7-12H2,1-4H3
InChIKeyUPKOZWZIUFKWMD-UHFFFAOYSA-N
MW354.42 g/mol
LogP2.91
Rot. Bonds5

About tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate (PubChem CID 146327995) has the molecular formula C18H27FN2O4 and a molecular weight of 354.42 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
PubChem CID146327995
Molecular FormulaC18H27FN2O4
Molecular Weight354.42 g/mol
Exact Mass354.20
IUPAC Nametert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
SMILESCOCCOc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C18H27FN2O4/c1-18(2,3)25-17(22)21-9-7-20(8-10-21)14-5-6-16(15(19)13-14)24-12-11-23-4/h5-6,13H,7-12H2,1-4H3
InChIKeyUPKOZWZIUFKWMD-UHFFFAOYSA-N
XLogP2.91
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 166021875
tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847
dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate (CID 146327995) is tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate is COCCOc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate?
The InChIKey is UPKOZWZIUFKWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O4/c1-18(2,3)25-17(22)21-9-7-20(8-10-21)14-5-6-16(15(19)13-14)24-12-11-23-4/h5-6,13H,7-12H2,1-4H3.
What are the key properties of tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate has a molecular weight of 354.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 146327995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).