tert-butyl N-[(3S)-6-(fluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate

C15H20FNO3 — CID 171487736

IUPACtert-butyl N-[(3S)-6-(fluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1COc2cc(CF)ccc21
InChIInChI=1S/C15H20FNO3/c1-15(2,3)20-14(18)17(4)12-9-19-13-7-10(8-16)5-6-11(12)13/h5-7,12H,8-9H2,1-4H3/t12-/m1/s1
InChIKeyHLXMXMYVOYRAHX-GFCCVEGCSA-N
MW281.33 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl N-[(3S)-6-(fluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate

tert-butyl N-[(3S)-6-(fluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate (PubChem CID 171487736) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is tert-butyl N-[(3S)-6-(fluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-6-(fluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate
PubChem CID171487736
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Nametert-butyl N-[(3S)-6-(fluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1COc2cc(CF)ccc21
InChIInChI=1S/C15H20FNO3/c1-15(2,3)20-14(18)17(4)12-9-19-13-7-10(8-16)5-6-11(12)13/h5-7,12H,8-9H2,1-4H3/t12-/m1/s1
InChIKeyHLXMXMYVOYRAHX-GFCCVEGCSA-N
XLogP3.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(3S)-6-(fluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)-3-((3''-methoxybiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591746
(R)-3-((2''-ethoxybiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591748
N,N,2,2-Tetramethyl-2,3-dihydro-1-benzofuran-3-amine
CID 3041914
N,N-Diethyl-2,2-dimethyl-2,3-dihydro-1-benzofuran-3-amine
CID 3041915
4-(2,2-Dimethyl-2,3-dihydro-1-benzofuran-3-yl)morpholine
CID 3041918
Ethyl 5-fluoro-3-methylidenespiro[1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 14281499
5-Hexyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one
CID 59580239
5-Hexyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one
CID 59580297
Tert-butyl 2-(2-acetyloxy-5-fluorophenyl)pyrrolidine-1-carboxylate
CID 67501340
tert-butyl (2R)-2-(2-acetyloxy-5-fluorophenyl)pyrrolidine-1-carboxylate
CID 67501341
tert-butyl 6-fluoro-9-prop-1-en-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578325
tert-butyl 9-[1-(trifluoromethyl)ethenyl]-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxylate
CID 68578522

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-6-(fluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S)-6-(fluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate (CID 171487736) is tert-butyl N-[(3S)-6-(fluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S)-6-(fluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S)-6-(fluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1COc2cc(CF)ccc21.
What is the InChIKey of tert-butyl N-[(3S)-6-(fluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate?
The InChIKey is HLXMXMYVOYRAHX-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-15(2,3)20-14(18)17(4)12-9-19-13-7-10(8-16)5-6-11(12)13/h5-7,12H,8-9H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-6-(fluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate?
tert-butyl N-[(3S)-6-(fluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate has a molecular weight of 281.33 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-6-(fluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate is sourced from PubChem (CID 171487736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).