tert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate

C19H31FN2O3S — CID 145224630

IUPACtert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate
SMILESCC(NSC(C)(C)C)c1cc(F)ccc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H31FN2O3S/c1-13(22-26-19(5,6)7)15-12-14(20)8-9-16(15)24-11-10-21-17(23)25-18(2,3)4/h8-9,12-13,22H,10-11H2,1-7H3,(H,21,23)
InChIKeyAHIIYKJIDMFQKJ-UHFFFAOYSA-N
MW386.53 g/mol
LogP4.83
Rot. Bonds7

About tert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate

tert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate (PubChem CID 145224630) has the molecular formula C19H31FN2O3S and a molecular weight of 386.53 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate
PubChem CID145224630
Molecular FormulaC19H31FN2O3S
Molecular Weight386.53 g/mol
Exact Mass386.20
IUPAC Nametert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate
SMILESCC(NSC(C)(C)C)c1cc(F)ccc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H31FN2O3S/c1-13(22-26-19(5,6)7)15-12-14(20)8-9-16(15)24-11-10-21-17(23)25-18(2,3)4/h8-9,12-13,22H,10-11H2,1-7H3,(H,21,23)
InChIKeyAHIIYKJIDMFQKJ-UHFFFAOYSA-N
XLogP4.83
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
CID 146196773
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;ethane
CID 176700845
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
CID 162438360
tert-butyl N-[2-(4-fluoro-2-propan-2-ylphenoxy)propyl]carbamate
CID 145230413
5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid
CID 166174887
tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate
CID 170985629
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
CID 133080612
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate (CID 145224630) is tert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate is CC(NSC(C)(C)C)c1cc(F)ccc1OCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate?
The InChIKey is AHIIYKJIDMFQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN2O3S/c1-13(22-26-19(5,6)7)15-12-14(20)8-9-16(15)24-11-10-21-17(23)25-18(2,3)4/h8-9,12-13,22H,10-11H2,1-7H3,(H,21,23).
What are the key properties of tert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate has a molecular weight of 386.53 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate is sourced from PubChem (CID 145224630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).