tert-butyl N-[2-(2,2,3,3,3-pentafluoropropoxycarbonylamino)ethyl]-N-phenylcarbamate

C17H21F5N2O4 — CID 54397769

IUPACtert-butyl N-[2-(2,2,3,3,3-pentafluoropropoxycarbonylamino)ethyl]-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(CCNC(=O)OCC(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H21F5N2O4/c1-15(2,3)28-14(26)24(12-7-5-4-6-8-12)10-9-23-13(25)27-11-16(18,19)17(20,21)22/h4-8H,9-11H2,1-3H3,(H,23,25)
InChIKeyVLFWVYSUCQWWCU-UHFFFAOYSA-N
MW412.36 g/mol
LogP4.35
Rot. Bonds6

About tert-butyl N-[2-(2,2,3,3,3-pentafluoropropoxycarbonylamino)ethyl]-N-phenylcarbamate

tert-butyl N-[2-(2,2,3,3,3-pentafluoropropoxycarbonylamino)ethyl]-N-phenylcarbamate (PubChem CID 54397769) has the molecular formula C17H21F5N2O4 and a molecular weight of 412.36 g/mol. Its IUPAC name is tert-butyl N-[2-(2,2,3,3,3-pentafluoropropoxycarbonylamino)ethyl]-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,2,3,3,3-pentafluoropropoxycarbonylamino)ethyl]-N-phenylcarbamate
PubChem CID54397769
Molecular FormulaC17H21F5N2O4
Molecular Weight412.36 g/mol
Exact Mass412.14
IUPAC Nametert-butyl N-[2-(2,2,3,3,3-pentafluoropropoxycarbonylamino)ethyl]-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(CCNC(=O)OCC(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H21F5N2O4/c1-15(2,3)28-14(26)24(12-7-5-4-6-8-12)10-9-23-13(25)27-11-16(18,19)17(20,21)22/h4-8H,9-11H2,1-3H3,(H,23,25)
InChIKeyVLFWVYSUCQWWCU-UHFFFAOYSA-N
XLogP4.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-phenylcarbamate
CID 155963850
tert-butyl N-(2-aminoethyl)-N-phenylcarbamate;N'-phenylethane-1,2-diamine
CID 174804063
2,2,2-trifluoroethyl N-[2-(N-methylanilino)ethyl]carbamate
CID 65173791
tert-butyl N-phenyl-N-(3-trimethoxysilylpropyl)carbamate
CID 19019620
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-octadecyl-N-phenylcarbamate
CID 174455229
tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 113061526
2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate
CID 65173936
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
tert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate
CID 22366177
tert-butyl N-(2-hydroxypropyl)-N-phenylcarbamate
CID 102052832
tert-butyl N-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-enyl]-N-phenylcarbamate
CID 138973055

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,2,3,3,3-pentafluoropropoxycarbonylamino)ethyl]-N-phenylcarbamate?
The IUPAC name of tert-butyl N-[2-(2,2,3,3,3-pentafluoropropoxycarbonylamino)ethyl]-N-phenylcarbamate (CID 54397769) is tert-butyl N-[2-(2,2,3,3,3-pentafluoropropoxycarbonylamino)ethyl]-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(2,2,3,3,3-pentafluoropropoxycarbonylamino)ethyl]-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-[2-(2,2,3,3,3-pentafluoropropoxycarbonylamino)ethyl]-N-phenylcarbamate is CC(C)(C)OC(=O)N(CCNC(=O)OCC(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-(2,2,3,3,3-pentafluoropropoxycarbonylamino)ethyl]-N-phenylcarbamate?
The InChIKey is VLFWVYSUCQWWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5N2O4/c1-15(2,3)28-14(26)24(12-7-5-4-6-8-12)10-9-23-13(25)27-11-16(18,19)17(20,21)22/h4-8H,9-11H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[2-(2,2,3,3,3-pentafluoropropoxycarbonylamino)ethyl]-N-phenylcarbamate?
tert-butyl N-[2-(2,2,3,3,3-pentafluoropropoxycarbonylamino)ethyl]-N-phenylcarbamate has a molecular weight of 412.36 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,2,3,3,3-pentafluoropropoxycarbonylamino)ethyl]-N-phenylcarbamate is sourced from PubChem (CID 54397769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).