tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate

C21H30F5NO4 — CID 86606738

IUPACtert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@](C)(CO)CCc1ccc(OCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C21H30F5NO4/c1-18(2,3)31-17(29)27-19(4,14-28)12-10-15-6-8-16(9-7-15)30-13-5-11-20(22,23)21(24,25)26/h6-9,28H,5,10-14H2,1-4H3,(H,27,29)/t19-/m1/s1
InChIKeyUVPLIDRCNRJGFV-LJQANCHMSA-N
MW455.46 g/mol
LogP5.25
Rot. Bonds10

About tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate

tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate (PubChem CID 86606738) has the molecular formula C21H30F5NO4 and a molecular weight of 455.46 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate
PubChem CID86606738
Molecular FormulaC21H30F5NO4
Molecular Weight455.46 g/mol
Exact Mass455.21
IUPAC Nametert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@](C)(CO)CCc1ccc(OCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C21H30F5NO4/c1-18(2,3)31-17(29)27-19(4,14-28)12-10-15-6-8-16(9-7-15)30-13-5-11-20(22,23)21(24,25)26/h6-9,28H,5,10-14H2,1-4H3,(H,27,29)/t19-/m1/s1
InChIKeyUVPLIDRCNRJGFV-LJQANCHMSA-N
XLogP5.25
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 58972210
(2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride
CID 86606737
tert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate
CID 68583507
tert-butyl N-[1-amino-4-(4-fluorophenyl)-2-methylbutan-2-yl]carbamate
CID 84730989
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
(E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
CID 58897682
tert-butyl N-[(2R)-4-[2-(5-fluoropentoxy)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 141084350
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
5-(4-butylphenoxy)-2-(ethylamino)-2-methylpentan-1-ol
CID 115493558
[(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 57328160

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate (CID 86606738) is tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@](C)(CO)CCc1ccc(OCCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate?
The InChIKey is UVPLIDRCNRJGFV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H30F5NO4/c1-18(2,3)31-17(29)27-19(4,14-28)12-10-15-6-8-16(9-7-15)30-13-5-11-20(22,23)21(24,25)26/h6-9,28H,5,10-14H2,1-4H3,(H,27,29)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate?
tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate has a molecular weight of 455.46 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 86606738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).