tert-butyl N-[(2R)-4-[2-(5-fluoropentoxy)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate

C21H34FNO4 — CID 141084350

IUPACtert-butyl N-[(2R)-4-[2-(5-fluoropentoxy)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@](C)(CO)CCc1ccccc1OCCCCCF
InChIInChI=1S/C21H34FNO4/c1-20(2,3)27-19(25)23-21(4,16-24)13-12-17-10-6-7-11-18(17)26-15-9-5-8-14-22/h6-7,10-11,24H,5,8-9,12-16H2,1-4H3,(H,23,25)/t21-/m1/s1
InChIKeyZZOXOPIZJVLEMF-OAQYLSRUSA-N
MW383.50 g/mol
LogP4.41
Rot. Bonds11

About tert-butyl N-[(2R)-4-[2-(5-fluoropentoxy)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate

tert-butyl N-[(2R)-4-[2-(5-fluoropentoxy)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate (PubChem CID 141084350) has the molecular formula C21H34FNO4 and a molecular weight of 383.50 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[2-(5-fluoropentoxy)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[2-(5-fluoropentoxy)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate
PubChem CID141084350
Molecular FormulaC21H34FNO4
Molecular Weight383.50 g/mol
Exact Mass383.25
IUPAC Nametert-butyl N-[(2R)-4-[2-(5-fluoropentoxy)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@](C)(CO)CCc1ccccc1OCCCCCF
InChIInChI=1S/C21H34FNO4/c1-20(2,3)27-19(25)23-21(4,16-24)13-12-17-10-6-7-11-18(17)26-15-9-5-8-14-22/h6-7,10-11,24H,5,8-9,12-16H2,1-4H3,(H,23,25)/t21-/m1/s1
InChIKeyZZOXOPIZJVLEMF-OAQYLSRUSA-N
XLogP4.41
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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
tert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate
CID 21193346
tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate
CID 86606738
methyl 5-[2-(2-hydroxyethyl)phenoxy]-2-methyl-2-(methylamino)pentanoate
CID 107714016
tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate
CID 123160691
tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 67286977
tert-butyl N-[1-amino-4-(4-fluorophenyl)-2-methylbutan-2-yl]carbamate
CID 84730989
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
tert-butyl N-[(2R)-4-[2-(furan-2-yl)-1,3-benzoxazol-4-yl]-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 91240404
2-amino-2-[2-(2-heptoxyphenyl)ethyl]pentan-1-ol
CID 22618716
4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(methylamino)butan-1-ol
CID 64809091
2-[2-(4-methoxybutoxy)phenyl]ethanol
CID 107258154

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[2-(5-fluoropentoxy)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[2-(5-fluoropentoxy)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate (CID 141084350) is tert-butyl N-[(2R)-4-[2-(5-fluoropentoxy)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[2-(5-fluoropentoxy)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[2-(5-fluoropentoxy)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@](C)(CO)CCc1ccccc1OCCCCCF.
What is the InChIKey of tert-butyl N-[(2R)-4-[2-(5-fluoropentoxy)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate?
The InChIKey is ZZOXOPIZJVLEMF-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H34FNO4/c1-20(2,3)27-19(25)23-21(4,16-24)13-12-17-10-6-7-11-18(17)26-15-9-5-8-14-22/h6-7,10-11,24H,5,8-9,12-16H2,1-4H3,(H,23,25)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-[2-(5-fluoropentoxy)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[2-(5-fluoropentoxy)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate has a molecular weight of 383.50 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[2-(5-fluoropentoxy)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 141084350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).