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

C13H18FNO3 — CID 174615925

IUPAC[3-fluoro-4-(hydroxymethyl)phenyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCc1ccc(CO)c(F)c1
InChIInChI=1S/C13H18FNO3/c1-13(2,3)15-12(17)18-8-9-4-5-10(7-16)11(14)6-9/h4-6,16H,7-8H2,1-3H3,(H,15,17)
InChIKeyJBPVXUBZGAZSDC-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.34
Rot. Bonds3

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

[3-fluoro-4-(hydroxymethyl)phenyl]methyl N-tert-butylcarbamate (PubChem CID 174615925) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is [3-fluoro-4-(hydroxymethyl)phenyl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-fluoro-4-(hydroxymethyl)phenyl]methyl N-tert-butylcarbamate
PubChem CID174615925
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name[3-fluoro-4-(hydroxymethyl)phenyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCc1ccc(CO)c(F)c1
InChIInChI=1S/C13H18FNO3/c1-13(2,3)15-12(17)18-8-9-4-5-10(7-16)11(14)6-9/h4-6,16H,7-8H2,1-3H3,(H,15,17)
InChIKeyJBPVXUBZGAZSDC-UHFFFAOYSA-N
XLogP2.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-amino-3-fluoro-5-iodophenyl)methyl N-tert-butylcarbamate
CID 174555482
(4-acetamidophenyl)methyl N-tert-butylcarbamate
CID 155455042
pyridin-4-ylmethyl N-tert-butylcarbamate
CID 59402004
(2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119744889
2-[4-(hydroxymethyl)phenyl]ethyl N-tert-butylcarbamate
CID 90775428
(2-dimethoxyphosphoryl-4-fluorophenyl)methyl N-tert-butylcarbamate
CID 174556783
[4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate
CID 156905176
[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 146597984
[3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate
CID 174613945
(5-acetyl-2-chlorophenyl)methyl N-tert-butylcarbamate
CID 175282842
1-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]urea
CID 51091708
[3-fluoro-4-(propanoylamino)phenyl]methyl N-methylcarbamate
CID 170257650

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(hydroxymethyl)phenyl]methyl N-tert-butylcarbamate?
The IUPAC name of [3-fluoro-4-(hydroxymethyl)phenyl]methyl N-tert-butylcarbamate (CID 174615925) is [3-fluoro-4-(hydroxymethyl)phenyl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [3-fluoro-4-(hydroxymethyl)phenyl]methyl N-tert-butylcarbamate?
The canonical SMILES for [3-fluoro-4-(hydroxymethyl)phenyl]methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCc1ccc(CO)c(F)c1.
What is the InChIKey of [3-fluoro-4-(hydroxymethyl)phenyl]methyl N-tert-butylcarbamate?
The InChIKey is JBPVXUBZGAZSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-13(2,3)15-12(17)18-8-9-4-5-10(7-16)11(14)6-9/h4-6,16H,7-8H2,1-3H3,(H,15,17).
What are the key properties of [3-fluoro-4-(hydroxymethyl)phenyl]methyl N-tert-butylcarbamate?
[3-fluoro-4-(hydroxymethyl)phenyl]methyl N-tert-butylcarbamate has a molecular weight of 255.29 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(hydroxymethyl)phenyl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 174615925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).