tert-butyl N-[[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate

C20H21BrClNO3 — CID 156856366

IUPACtert-butyl N-[[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2Br)O1
InChIInChI=1S/C20H21BrClNO3/c1-19(2,3)26-18(24)23-12-20(13-7-5-4-6-8-13)11-14-16(25-20)10-9-15(22)17(14)21/h4-10H,11-12H2,1-3H3,(H,23,24)/t20-/m1/s1
InChIKeyUVBYJTXFAHDZCW-HXUWFJFHSA-N
MW438.75 g/mol
LogP5.46
Rot. Bonds3

About tert-butyl N-[[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate

tert-butyl N-[[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 156856366) has the molecular formula C20H21BrClNO3 and a molecular weight of 438.75 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
PubChem CID156856366
Molecular FormulaC20H21BrClNO3
Molecular Weight438.75 g/mol
Exact Mass437.04
IUPAC Nametert-butyl N-[[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2Br)O1
InChIInChI=1S/C20H21BrClNO3/c1-19(2,3)26-18(24)23-12-20(13-7-5-4-6-8-13)11-14-16(25-20)10-9-15(22)17(14)21/h4-10H,11-12H2,1-3H3,(H,23,24)/t20-/m1/s1
InChIKeyUVBYJTXFAHDZCW-HXUWFJFHSA-N
XLogP5.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.75
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate (CID 156856366) is tert-butyl N-[[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2Br)O1.
What is the InChIKey of tert-butyl N-[[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is UVBYJTXFAHDZCW-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21BrClNO3/c1-19(2,3)26-18(24)23-12-20(13-7-5-4-6-8-13)11-14-16(25-20)10-9-15(22)17(14)21/h4-10H,11-12H2,1-3H3,(H,23,24)/t20-/m1/s1.
What are the key properties of tert-butyl N-[[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate?
tert-butyl N-[[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 438.75 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-4-bromo-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 156856366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).