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

C18H28FNO3 — CID 106506024

IUPACtert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate
SMILESCC(C)CC(CO)(CNC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C18H28FNO3/c1-13(2)10-18(12-21,14-6-8-15(19)9-7-14)11-20-16(22)23-17(3,4)5/h6-9,13,21H,10-12H2,1-5H3,(H,20,22)
InChIKeySUUMOBQODCMYCQ-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.63
Rot. Bonds6

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

tert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate (PubChem CID 106506024) has the molecular formula C18H28FNO3 and a molecular weight of 325.42 g/mol. Its IUPAC name is tert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate
PubChem CID106506024
Molecular FormulaC18H28FNO3
Molecular Weight325.42 g/mol
Exact Mass325.21
IUPAC Nametert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate
SMILESCC(C)CC(CO)(CNC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C18H28FNO3/c1-13(2)10-18(12-21,14-6-8-15(19)9-7-14)11-20-16(22)23-17(3,4)5/h6-9,13,21H,10-12H2,1-5H3,(H,20,22)
InChIKeySUUMOBQODCMYCQ-UHFFFAOYSA-N
XLogP3.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)pentyl]carbamate
CID 106507424
tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)butyl]carbamate
CID 106507136
tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate
CID 106507141
tert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate
CID 106508166
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate
CID 106507980
tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate
CID 106507987
tert-butyl N-[2-[(4-fluorophenyl)methylamino]propyl]carbamate
CID 103387257
tert-butyl N-[2-(2-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate
CID 106507148
tert-butyl N-[2-[[2,2-bis(4-fluorophenyl)-5-hydroxypentyl]amino]-2-oxoethyl]carbamate
CID 70098150
tert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate
CID 106507423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate (CID 106506024) is tert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate is CC(C)CC(CO)(CNC(=O)OC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate?
The InChIKey is SUUMOBQODCMYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO3/c1-13(2)10-18(12-21,14-6-8-15(19)9-7-14)11-20-16(22)23-17(3,4)5/h6-9,13,21H,10-12H2,1-5H3,(H,20,22).
What are the key properties of tert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate?
tert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate has a molecular weight of 325.42 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate is sourced from PubChem (CID 106506024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).