tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate

C17H26FNO4 — CID 106507141

IUPACtert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate
SMILESCOCCC(CO)(CNC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C17H26FNO4/c1-16(2,3)23-15(21)19-11-17(12-20,8-9-22-4)13-6-5-7-14(18)10-13/h5-7,10,20H,8-9,11-12H2,1-4H3,(H,19,21)
InChIKeyGBZRFXFQYVHVLV-UHFFFAOYSA-N
MW327.40 g/mol
LogP2.62
Rot. Bonds7

About tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate

tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate (PubChem CID 106507141) has the molecular formula C17H26FNO4 and a molecular weight of 327.40 g/mol. Its IUPAC name is tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate
PubChem CID106507141
Molecular FormulaC17H26FNO4
Molecular Weight327.40 g/mol
Exact Mass327.18
IUPAC Nametert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate
SMILESCOCCC(CO)(CNC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C17H26FNO4/c1-16(2,3)23-15(21)19-11-17(12-20,8-9-22-4)13-6-5-7-14(18)10-13/h5-7,10,20H,8-9,11-12H2,1-4H3,(H,19,21)
InChIKeyGBZRFXFQYVHVLV-UHFFFAOYSA-N
XLogP2.62
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)butyl]carbamate
CID 106507136
tert-butyl N-[2-(2-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate
CID 106507148
tert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate
CID 106508166
2-(3-fluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]propane-1,3-diol
CID 112592515
tert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate
CID 68754951
tert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate
CID 106506024
tert-butyl N-[2-amino-4-(3-fluorophenyl)-2-methylbutyl]carbamate
CID 84730991
2-ethyl-2-(3-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine
CID 62596985
2-(3-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid
CID 55135242
2-(aminomethyl)-2-(3-fluorophenyl)-4-(3-methoxypropoxy)butan-1-ol
CID 106507132
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
methyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate
CID 105483806

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate (CID 106507141) is tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate is COCCC(CO)(CNC(=O)OC(C)(C)C)c1cccc(F)c1.
What is the InChIKey of tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate?
The InChIKey is GBZRFXFQYVHVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO4/c1-16(2,3)23-15(21)19-11-17(12-20,8-9-22-4)13-6-5-7-14(18)10-13/h5-7,10,20H,8-9,11-12H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate?
tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate has a molecular weight of 327.40 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate is sourced from PubChem (CID 106507141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).