tert-butyl N-[(E,2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodec-4-en-2-yl]carbamate

C17H20F13NO4 — CID 138975572

IUPACtert-butyl N-[(E,2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodec-4-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)[C@H](O)/C=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H20F13NO4/c1-11(2,3)35-10(34)31-8(7-32)9(33)5-4-6-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h4-5,8-9,32-33H,6-7H2,1-3H3,(H,31,34)/b5-4+/t8-,9+/m0/s1
InChIKeyOBYQYNXQRYXXRW-HYNBTVFTSA-N
MW549.32 g/mol
LogP4.92
Rot. Bonds10

About tert-butyl N-[(E,2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodec-4-en-2-yl]carbamate

tert-butyl N-[(E,2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodec-4-en-2-yl]carbamate (PubChem CID 138975572) has the molecular formula C17H20F13NO4 and a molecular weight of 549.32 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodec-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodec-4-en-2-yl]carbamate
PubChem CID138975572
Molecular FormulaC17H20F13NO4
Molecular Weight549.32 g/mol
Exact Mass549.12
IUPAC Nametert-butyl N-[(E,2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodec-4-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)[C@H](O)/C=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H20F13NO4/c1-11(2,3)35-10(34)31-8(7-32)9(33)5-4-6-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h4-5,8-9,32-33H,6-7H2,1-3H3,(H,31,34)/b5-4+/t8-,9+/m0/s1
InChIKeyOBYQYNXQRYXXRW-HYNBTVFTSA-N
XLogP4.92
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.32
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E,2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodec-4-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodec-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodec-4-en-2-yl]carbamate (CID 138975572) is tert-butyl N-[(E,2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodec-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodec-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodec-4-en-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO)[C@H](O)/C=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(E,2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodec-4-en-2-yl]carbamate?
The InChIKey is OBYQYNXQRYXXRW-HYNBTVFTSA-N. The full InChI is InChI=1S/C17H20F13NO4/c1-11(2,3)35-10(34)31-8(7-32)9(33)5-4-6-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h4-5,8-9,32-33H,6-7H2,1-3H3,(H,31,34)/b5-4+/t8-,9+/m0/s1.
What are the key properties of tert-butyl N-[(E,2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodec-4-en-2-yl]carbamate?
tert-butyl N-[(E,2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodec-4-en-2-yl]carbamate has a molecular weight of 549.32 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S,3R)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-1,3-dihydroxydodec-4-en-2-yl]carbamate is sourced from PubChem (CID 138975572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).