tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate

C20H26N2O5 — CID 177180159

IUPACtert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate
SMILESCCOC(=O)c1coc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12
InChIInChI=1S/C20H26N2O5/c1-5-25-18(23)16-13-26-17-12-14(6-7-15(16)17)21-8-10-22(11-9-21)19(24)27-20(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyVSBJBWJBOCAKAR-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.67
Rot. Bonds3

About tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate

tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate (PubChem CID 177180159) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate
PubChem CID177180159
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Nametert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate
SMILESCCOC(=O)c1coc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12
InChIInChI=1S/C20H26N2O5/c1-5-25-18(23)16-13-26-17-12-14(6-7-15(16)17)21-8-10-22(11-9-21)19(24)27-20(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyVSBJBWJBOCAKAR-UHFFFAOYSA-N
XLogP3.67
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate
CID 177363519
tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 15907526
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
CID 20785686
ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-a]pyridine-3-carboxylate
CID 170316332
tert-butyl 4-(2-carbamoyl-1-benzofuran-5-yl)piperazine-1-carboxylate
CID 11244883
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229542
tert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 118105671
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate (CID 177180159) is tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate is CCOC(=O)c1coc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12.
What is the InChIKey of tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate?
The InChIKey is VSBJBWJBOCAKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-5-25-18(23)16-13-26-17-12-14(6-7-15(16)17)21-8-10-22(11-9-21)19(24)27-20(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate?
tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate is sourced from PubChem (CID 177180159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).