tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate

C16H23F2NO3 — CID 139293274

IUPACtert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(CO)Cc1cc(F)ccc1F
InChIInChI=1S/C16H23F2NO3/c1-16(2,3)22-15(21)19-7-6-11(10-20)8-12-9-13(17)4-5-14(12)18/h4-5,9,11,20H,6-8,10H2,1-3H3,(H,19,21)
InChIKeyDEATUQLSLFEDGY-UHFFFAOYSA-N
MW315.36 g/mol
LogP3.03
Rot. Bonds6

About tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate

tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate (PubChem CID 139293274) has the molecular formula C16H23F2NO3 and a molecular weight of 315.36 g/mol. Its IUPAC name is tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate
PubChem CID139293274
Molecular FormulaC16H23F2NO3
Molecular Weight315.36 g/mol
Exact Mass315.16
IUPAC Nametert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(CO)Cc1cc(F)ccc1F
InChIInChI=1S/C16H23F2NO3/c1-16(2,3)22-15(21)19-7-6-11(10-20)8-12-9-13(17)4-5-14(12)18/h4-5,9,11,20H,6-8,10H2,1-3H3,(H,19,21)
InChIKeyDEATUQLSLFEDGY-UHFFFAOYSA-N
XLogP3.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-(2,5-difluorophenyl)-2-oxopropyl]carbamate;molecular hydrogen
CID 143562529
tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate
CID 145006311
tert-butyl N-[3-amino-4-(2,5-difluorophenyl)-4-hydroxybutyl]carbamate
CID 83936067
tert-butyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884743
tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate
CID 58075986
tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride
CID 76853764
tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831686
tert-butyl N-[(3S)-3-fluoro-3-(3-fluorophenyl)propyl]carbamate
CID 141111564
tert-butyl N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111902202
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate
CID 123182346
tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 9225218

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate (CID 139293274) is tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(CO)Cc1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate?
The InChIKey is DEATUQLSLFEDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO3/c1-16(2,3)22-15(21)19-7-6-11(10-20)8-12-9-13(17)4-5-14(12)18/h4-5,9,11,20H,6-8,10H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate?
tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate has a molecular weight of 315.36 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 139293274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).