tert-butyl 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoate

C27H33Cl2NO4 — CID 66654901

IUPACtert-butyl 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoate
SMILESCC(CN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C27H33Cl2NO4/c1-18(25(31)34-26(2,3)4)15-30-12-10-27(11-13-30)17-33-24-14-19(8-9-21(24)27)32-16-20-22(28)6-5-7-23(20)29/h5-9,14,18H,10-13,15-17H2,1-4H3
InChIKeyFYRXPRXXTHEQBN-UHFFFAOYSA-N
MW506.47 g/mol
LogP6.28
Rot. Bonds6

About tert-butyl 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoate

tert-butyl 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoate (PubChem CID 66654901) has the molecular formula C27H33Cl2NO4 and a molecular weight of 506.47 g/mol. Its IUPAC name is tert-butyl 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoate
PubChem CID66654901
Molecular FormulaC27H33Cl2NO4
Molecular Weight506.47 g/mol
Exact Mass505.18
IUPAC Nametert-butyl 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoate
SMILESCC(CN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C27H33Cl2NO4/c1-18(25(31)34-26(2,3)4)15-30-12-10-27(11-13-30)17-33-24-14-19(8-9-21(24)27)32-16-20-22(28)6-5-7-23(20)29/h5-9,14,18H,10-13,15-17H2,1-4H3
InChIKeyFYRXPRXXTHEQBN-UHFFFAOYSA-N
XLogP6.28
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.47
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoate?
The IUPAC name of tert-butyl 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoate (CID 66654901) is tert-butyl 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoate is CC(CN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoate?
The InChIKey is FYRXPRXXTHEQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2NO4/c1-18(25(31)34-26(2,3)4)15-30-12-10-27(11-13-30)17-33-24-14-19(8-9-21(24)27)32-16-20-22(28)6-5-7-23(20)29/h5-9,14,18H,10-13,15-17H2,1-4H3.
What are the key properties of tert-butyl 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoate?
tert-butyl 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoate has a molecular weight of 506.47 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoate is sourced from PubChem (CID 66654901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).