tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate

C21H28ClNO5 — CID 153469766

IUPACtert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(C3OC(C)(C)C(C)(C)O3)cc(Cl)c2o1
InChIInChI=1S/C21H28ClNO5/c1-19(2,3)28-18(24)23-11-14-9-12-8-13(10-15(22)16(12)25-14)17-26-20(4,5)21(6,7)27-17/h8-10,17H,11H2,1-7H3,(H,23,24)
InChIKeyKZAUMVUKHJTCEC-UHFFFAOYSA-N
MW409.91 g/mol
LogP5.71
Rot. Bonds3

About tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate

tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 153469766) has the molecular formula C21H28ClNO5 and a molecular weight of 409.91 g/mol. Its IUPAC name is tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate
PubChem CID153469766
Molecular FormulaC21H28ClNO5
Molecular Weight409.91 g/mol
Exact Mass409.17
IUPAC Nametert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(C3OC(C)(C)C(C)(C)O3)cc(Cl)c2o1
InChIInChI=1S/C21H28ClNO5/c1-19(2,3)28-18(24)23-11-14-9-12-8-13(10-15(22)16(12)25-14)17-26-20(4,5)21(6,7)27-17/h8-10,17H,11H2,1-7H3,(H,23,24)
InChIKeyKZAUMVUKHJTCEC-UHFFFAOYSA-N
XLogP5.71
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.91
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 144770596
tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 163898378
tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 126611427
tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
CID 123568936
methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate
CID 163363997
tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate
CID 135274182
tert-butyl N-[(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methyl]carbamate;tert-butyl N-[(5-bromo-7-chloro-3-deuterio-3-hydroxy-2H-1-benzofuran-2-yl)methyl]carbamate;methanesulfonyl chloride
CID 159814926
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid
CID 126484786
tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate
CID 166458612

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate (CID 153469766) is tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc2cc(C3OC(C)(C)C(C)(C)O3)cc(Cl)c2o1.
What is the InChIKey of tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is KZAUMVUKHJTCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO5/c1-19(2,3)28-18(24)23-11-14-9-12-8-13(10-15(22)16(12)25-14)17-26-20(4,5)21(6,7)27-17/h8-10,17H,11H2,1-7H3,(H,23,24).
What are the key properties of tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate?
tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 409.91 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 153469766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).