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

C15H18ClNO3 — CID 164866599

IUPACtert-butyl N-[(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]carbamate
SMILESCc1c(CNC(=O)OC(C)(C)C)oc2ccc(Cl)cc12
InChIInChI=1S/C15H18ClNO3/c1-9-11-7-10(16)5-6-12(11)19-13(9)8-17-14(18)20-15(2,3)4/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyZBRDUXPHLUGEEJ-UHFFFAOYSA-N
MW295.77 g/mol
LogP4.42
Rot. Bonds2

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

tert-butyl N-[(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]carbamate (PubChem CID 164866599) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is tert-butyl N-[(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]carbamate
PubChem CID164866599
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Nametert-butyl N-[(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]carbamate
SMILESCc1c(CNC(=O)OC(C)(C)C)oc2ccc(Cl)cc12
InChIInChI=1S/C15H18ClNO3/c1-9-11-7-10(16)5-6-12(11)19-13(9)8-17-14(18)20-15(2,3)4/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyZBRDUXPHLUGEEJ-UHFFFAOYSA-N
XLogP4.42
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 59463172
tert-butyl N-[3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111603829
4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 7146376
tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate
CID 71299888
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-(5-chloro-1,2-benzoxazol-3-yl)carbamate
CID 102538020
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid
CID 126484786
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81367767
(3-methyl-1-benzofuran-2-yl)methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate
CID 86953772
tert-butyl N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]carbamate
CID 102538086
tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate
CID 157342432
tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene
CID 145267915

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]carbamate (CID 164866599) is tert-butyl N-[(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]carbamate is Cc1c(CNC(=O)OC(C)(C)C)oc2ccc(Cl)cc12.
What is the InChIKey of tert-butyl N-[(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]carbamate?
The InChIKey is ZBRDUXPHLUGEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-9-11-7-10(16)5-6-12(11)19-13(9)8-17-14(18)20-15(2,3)4/h5-7H,8H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]carbamate?
tert-butyl N-[(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]carbamate has a molecular weight of 295.77 g/mol, XLogP of 4.42, 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-chloro-3-methyl-1-benzofuran-2-yl)methyl]carbamate is sourced from PubChem (CID 164866599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).