tert-butyl N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate

C14H20FNO3 — CID 58070399

IUPACtert-butyl N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(CO)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20FNO3/c1-14(2,3)19-13(18)16(4)8-10-5-6-11(9-17)12(15)7-10/h5-7,17H,8-9H2,1-4H3
InChIKeyYXHBYYUXEBCVOQ-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.68
Rot. Bonds3

About tert-butyl N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate (PubChem CID 58070399) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is tert-butyl N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
PubChem CID58070399
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Nametert-butyl N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(CO)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20FNO3/c1-14(2,3)19-13(18)16(4)8-10-5-6-11(9-17)12(15)7-10/h5-7,17H,8-9H2,1-4H3
InChIKeyYXHBYYUXEBCVOQ-UHFFFAOYSA-N
XLogP2.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate (CID 58070399) is tert-butyl N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate is CN(Cc1ccc(CO)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate?
The InChIKey is YXHBYYUXEBCVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-14(2,3)19-13(18)16(4)8-10-5-6-11(9-17)12(15)7-10/h5-7,17H,8-9H2,1-4H3.
What are the key properties of tert-butyl N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate has a molecular weight of 269.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 58070399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).