tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate

C16H23FN2O3S — CID 84557447

IUPACtert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(=O)NCc1ccccc1F
InChIInChI=1S/C16H23FN2O3S/c1-16(2,3)22-15(21)18-8-9-23-11-14(20)19-10-12-6-4-5-7-13(12)17/h4-7H,8-11H2,1-3H3,(H,18,21)(H,19,20)
InChIKeySSLIIAJAHWRQCT-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.70
Rot. Bonds7

About tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate (PubChem CID 84557447) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate
PubChem CID84557447
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Nametert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(=O)NCc1ccccc1F
InChIInChI=1S/C16H23FN2O3S/c1-16(2,3)22-15(21)18-8-9-23-11-14(20)19-10-12-6-4-5-7-13(12)17/h4-7H,8-11H2,1-3H3,(H,18,21)(H,19,20)
InChIKeySSLIIAJAHWRQCT-UHFFFAOYSA-N
XLogP2.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.70
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-[2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]sulfanylethyl]carbamate
CID 84557359
tert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate
CID 84557459
N-[(2-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604909
tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
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tert-butyl N-[2-[3-[[2-(2-fluorophenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918808
2-(2-aminopropylsulfanyl)-N-[(2-fluorophenyl)methyl]acetamide
CID 66219214
tert-butyl N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 110409696
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
N-[(2-fluorophenyl)methyl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylacetamide
CID 94815587
tert-butyl N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84558140
tert-butyl N-[2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylethyl]carbamate
CID 84553746
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
CID 91757236

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate (CID 84557447) is tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate is CC(C)(C)OC(=O)NCCSCC(=O)NCc1ccccc1F.
What is the InChIKey of tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate?
The InChIKey is SSLIIAJAHWRQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-16(2,3)22-15(21)18-8-9-23-11-14(20)19-10-12-6-4-5-7-13(12)17/h4-7H,8-11H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate has a molecular weight of 342.44 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84557447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).