tert-butyl-[1-(4-fluorophenyl)-2-hydroxyethyl]carbamic acid

C13H18FNO3 — CID 68603914

IUPACtert-butyl-[1-(4-fluorophenyl)-2-hydroxyethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CO)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3/c1-13(2,3)15(12(17)18)11(8-16)9-4-6-10(14)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,17,18)
InChIKeyIZZHXSKRIHXELT-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl-[1-(4-fluorophenyl)-2-hydroxyethyl]carbamic acid

tert-butyl-[1-(4-fluorophenyl)-2-hydroxyethyl]carbamic acid (PubChem CID 68603914) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is tert-butyl-[1-(4-fluorophenyl)-2-hydroxyethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-(4-fluorophenyl)-2-hydroxyethyl]carbamic acid
PubChem CID68603914
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Nametert-butyl-[1-(4-fluorophenyl)-2-hydroxyethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CO)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3/c1-13(2,3)15(12(17)18)11(8-16)9-4-6-10(14)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,17,18)
InChIKeyIZZHXSKRIHXELT-UHFFFAOYSA-N
XLogP2.64
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(4-fluorophenyl)-2-hydroxyethyl]carbamic acid?
The IUPAC name of tert-butyl-[1-(4-fluorophenyl)-2-hydroxyethyl]carbamic acid (CID 68603914) is tert-butyl-[1-(4-fluorophenyl)-2-hydroxyethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-(4-fluorophenyl)-2-hydroxyethyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-(4-fluorophenyl)-2-hydroxyethyl]carbamic acid is CC(C)(C)N(C(=O)O)C(CO)c1ccc(F)cc1.
What is the InChIKey of tert-butyl-[1-(4-fluorophenyl)-2-hydroxyethyl]carbamic acid?
The InChIKey is IZZHXSKRIHXELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-13(2,3)15(12(17)18)11(8-16)9-4-6-10(14)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl-[1-(4-fluorophenyl)-2-hydroxyethyl]carbamic acid?
tert-butyl-[1-(4-fluorophenyl)-2-hydroxyethyl]carbamic acid has a molecular weight of 255.29 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(4-fluorophenyl)-2-hydroxyethyl]carbamic acid is sourced from PubChem (CID 68603914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).