tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate

C15H22FNO4 — CID 20777475

IUPACtert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate
SMILESCOC(OC)c1ccc(F)c(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H22FNO4/c1-15(2,3)21-14(18)17-9-11-8-10(6-7-12(11)16)13(19-4)20-5/h6-8,13H,9H2,1-5H3,(H,17,18)
InChIKeyZKZVMUCESZJWAB-UHFFFAOYSA-N
MW299.34 g/mol
LogP3.14
Rot. Bonds5

About tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate

tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate (PubChem CID 20777475) has the molecular formula C15H22FNO4 and a molecular weight of 299.34 g/mol. Its IUPAC name is tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate
PubChem CID20777475
Molecular FormulaC15H22FNO4
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Nametert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate
SMILESCOC(OC)c1ccc(F)c(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H22FNO4/c1-15(2,3)21-14(18)17-9-11-8-10(6-7-12(11)16)13(19-4)20-5/h6-8,13H,9H2,1-5H3,(H,17,18)
InChIKeyZKZVMUCESZJWAB-UHFFFAOYSA-N
XLogP3.14
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884743
benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 58686438
2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 83410744
tert-butyl N-[[2-fluoro-5-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzoyl]phenyl]methyl]carbamate
CID 59458426
tert-butyl N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]carbamate
CID 102538086
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate
CID 103844995
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate
CID 124575856
tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253184

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate (CID 20777475) is tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate is COC(OC)c1ccc(F)c(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate?
The InChIKey is ZKZVMUCESZJWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO4/c1-15(2,3)21-14(18)17-9-11-8-10(6-7-12(11)16)13(19-4)20-5/h6-8,13H,9H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate?
tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate has a molecular weight of 299.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 20777475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).