tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate

C17H27FN2O3 — CID 107686114

IUPACtert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
SMILESCC(C)C(CNC(=O)OC(C)(C)C)NCc1ccc(O)c(F)c1
InChIInChI=1S/C17H27FN2O3/c1-11(2)14(10-20-16(22)23-17(3,4)5)19-9-12-6-7-15(21)13(18)8-12/h6-8,11,14,19,21H,9-10H2,1-5H3,(H,20,22)
InChIKeyQFAVEZRDKLKICU-UHFFFAOYSA-N
MW326.41 g/mol
LogP3.17
Rot. Bonds6

About tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate

tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate (PubChem CID 107686114) has the molecular formula C17H27FN2O3 and a molecular weight of 326.41 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
PubChem CID107686114
Molecular FormulaC17H27FN2O3
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Nametert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
SMILESCC(C)C(CNC(=O)OC(C)(C)C)NCc1ccc(O)c(F)c1
InChIInChI=1S/C17H27FN2O3/c1-11(2)14(10-20-16(22)23-17(3,4)5)19-9-12-6-7-15(21)13(18)8-12/h6-8,11,14,19,21H,9-10H2,1-5H3,(H,20,22)
InChIKeyQFAVEZRDKLKICU-UHFFFAOYSA-N
XLogP3.17
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate
CID 107686110
tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107254174
tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107254041
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate
CID 107254369
tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate
CID 107253972
tert-butyl N-[2-[(4-fluorophenyl)methylamino]propyl]carbamate
CID 103387257
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
tert-butyl N-[3-methyl-2-(2-phenylethylamino)butyl]carbamate
CID 107253966
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate
CID 107251345
tert-butyl N-[3-methyl-2-(propylamino)butyl]carbamate
CID 107254098
tert-butyl N-[2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-methylbutyl]carbamate
CID 107254353
tert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate
CID 107254102

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate (CID 107686114) is tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate is CC(C)C(CNC(=O)OC(C)(C)C)NCc1ccc(O)c(F)c1.
What is the InChIKey of tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate?
The InChIKey is QFAVEZRDKLKICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O3/c1-11(2)14(10-20-16(22)23-17(3,4)5)19-9-12-6-7-15(21)13(18)8-12/h6-8,11,14,19,21H,9-10H2,1-5H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate?
tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate has a molecular weight of 326.41 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate is sourced from PubChem (CID 107686114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).