tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate

C19H25FN2O4 — CID 67517999

IUPACtert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCc2ccc3c(c2F)COC3=O)CC1
InChIInChI=1S/C19H25FN2O4/c1-19(2,3)26-18(24)22-10-8-21(9-11-22)7-6-13-4-5-14-15(16(13)20)12-25-17(14)23/h4-5H,6-12H2,1-3H3
InChIKeyWXVUJNAKCBIWRQ-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.59
Rot. Bonds3

About tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate (PubChem CID 67517999) has the molecular formula C19H25FN2O4 and a molecular weight of 364.42 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate
PubChem CID67517999
Molecular FormulaC19H25FN2O4
Molecular Weight364.42 g/mol
Exact Mass364.18
IUPAC Nametert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCc2ccc3c(c2F)COC3=O)CC1
InChIInChI=1S/C19H25FN2O4/c1-19(2,3)26-18(24)22-10-8-21(9-11-22)7-6-13-4-5-14-15(16(13)20)12-25-17(14)23/h4-5H,6-12H2,1-3H3
InChIKeyWXVUJNAKCBIWRQ-UHFFFAOYSA-N
XLogP2.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 7-oxospiro[2,9-dihydrofuro[3,4-f][1,4]benzodioxine-3,4'-piperidine]-1'-carboxylate;ethane
CID 170729282
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tert-butyl 4-[2-(4-methyl-3-pyridinyl)ethyl]piperazine-1-carboxylate
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CID 118174517
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
5-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)-3H-2-benzofuran-1-one
CID 67517518
tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 171934532
tert-butyl 4-[4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-ynyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate (CID 67517999) is tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCc2ccc3c(c2F)COC3=O)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is WXVUJNAKCBIWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O4/c1-19(2,3)26-18(24)22-10-8-21(9-11-22)7-6-13-4-5-14-15(16(13)20)12-25-17(14)23/h4-5H,6-12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 67517999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).