tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate

C14H18BrNO3 — CID 163335584

IUPACtert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C14H18BrNO3/c1-14(2,3)19-13(17)16-8-11-7-9-6-10(15)4-5-12(9)18-11/h4-6,11H,7-8H2,1-3H3,(H,16,17)
InChIKeyMRKVRWPMQVYXJZ-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.28
Rot. Bonds2

About tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate

tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate (PubChem CID 163335584) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate
PubChem CID163335584
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Nametert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C14H18BrNO3/c1-14(2,3)19-13(17)16-8-11-7-9-6-10(15)4-5-12(9)18-11/h4-6,11H,7-8H2,1-3H3,(H,16,17)
InChIKeyMRKVRWPMQVYXJZ-UHFFFAOYSA-N
XLogP3.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate (CID 163335584) is tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1Cc2cc(Br)ccc2O1.
What is the InChIKey of tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate?
The InChIKey is MRKVRWPMQVYXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-14(2,3)19-13(17)16-8-11-7-9-6-10(15)4-5-12(9)18-11/h4-6,11H,7-8H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate?
tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate has a molecular weight of 328.21 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate is sourced from PubChem (CID 163335584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).