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

C20H26FN2O4- — CID 86647293

IUPAC2-tert-butyl-4-[2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate
SMILESCc1c(C(F)CN2CCN(C(=O)[O-])C(C(C)(C)C)C2)ccc2c1COC2=O
InChIInChI=1S/C20H27FN2O4/c1-12-13(5-6-14-15(12)11-27-18(14)24)16(21)9-22-7-8-23(19(25)26)17(10-22)20(2,3)4/h5-6,16-17H,7-11H2,1-4H3,(H,25,26)/p-1
InChIKeyAKEWYZOPBPQFTL-UHFFFAOYSA-M
MW377.44 g/mol
LogP2.05
Rot. Bonds3

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

2-tert-butyl-4-[2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate (PubChem CID 86647293) has the molecular formula C20H26FN2O4- and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-tert-butyl-4-[2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate
PubChem CID86647293
Molecular FormulaC20H26FN2O4-
Molecular Weight377.44 g/mol
Exact Mass377.19
IUPAC Name2-tert-butyl-4-[2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate
SMILESCc1c(C(F)CN2CCN(C(=O)[O-])C(C(C)(C)C)C2)ccc2c1COC2=O
InChIInChI=1S/C20H27FN2O4/c1-12-13(5-6-14-15(12)11-27-18(14)24)16(21)9-22-7-8-23(19(25)26)17(10-22)20(2,3)4/h5-6,16-17H,7-11H2,1-4H3,(H,25,26)/p-1
InChIKeyAKEWYZOPBPQFTL-UHFFFAOYSA-M
XLogP2.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of 2-tert-butyl-4-[2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate (CID 86647293) is 2-tert-butyl-4-[2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-tert-butyl-4-[2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for 2-tert-butyl-4-[2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate is Cc1c(C(F)CN2CCN(C(=O)[O-])C(C(C)(C)C)C2)ccc2c1COC2=O.
What is the InChIKey of 2-tert-butyl-4-[2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is AKEWYZOPBPQFTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27FN2O4/c1-12-13(5-6-14-15(12)11-27-18(14)24)16(21)9-22-7-8-23(19(25)26)17(10-22)20(2,3)4/h5-6,16-17H,7-11H2,1-4H3,(H,25,26)/p-1.
What are the key properties of 2-tert-butyl-4-[2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate?
2-tert-butyl-4-[2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 86647293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).