tert-butyl N-[(3S)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-4-hydroxy-2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)dodecan-3-yl]carbamate

C26H27F26NO3 — CID 11498882

IUPACtert-butyl N-[(3S)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-4-hydroxy-2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)dodecan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H27F26NO3/c1-10(2)11(53-12(54)56-13(3,4)5)14(55,6-8-15(27,28)17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)7-9-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h10-11,55H,6-9H2,1-5H3,(H,53,54)/t11-/m0/s1
InChIKeyRUQFEPYSEDDVIS-NSHDSACASA-N
MW895.45 g/mol
LogP11.30
Rot. Bonds17

About tert-butyl N-[(3S)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-4-hydroxy-2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)dodecan-3-yl]carbamate

tert-butyl N-[(3S)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-4-hydroxy-2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)dodecan-3-yl]carbamate (PubChem CID 11498882) has the molecular formula C26H27F26NO3 and a molecular weight of 895.45 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-4-hydroxy-2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)dodecan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-4-hydroxy-2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)dodecan-3-yl]carbamate
PubChem CID11498882
Molecular FormulaC26H27F26NO3
Molecular Weight895.45 g/mol
Exact Mass895.16
IUPAC Nametert-butyl N-[(3S)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-4-hydroxy-2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)dodecan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H27F26NO3/c1-10(2)11(53-12(54)56-13(3,4)5)14(55,6-8-15(27,28)17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)7-9-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h10-11,55H,6-9H2,1-5H3,(H,53,54)/t11-/m0/s1
InChIKeyRUQFEPYSEDDVIS-NSHDSACASA-N
XLogP11.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.45
LogP ≤ 511.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-4-hydroxy-2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)dodecan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-4-hydroxy-2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)dodecan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-4-hydroxy-2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)dodecan-3-yl]carbamate (CID 11498882) is tert-butyl N-[(3S)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-4-hydroxy-2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)dodecan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-4-hydroxy-2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)dodecan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-4-hydroxy-2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)dodecan-3-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(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-[(3S)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-4-hydroxy-2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)dodecan-3-yl]carbamate?
The InChIKey is RUQFEPYSEDDVIS-NSHDSACASA-N. The full InChI is InChI=1S/C26H27F26NO3/c1-10(2)11(53-12(54)56-13(3,4)5)14(55,6-8-15(27,28)17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)7-9-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h10-11,55H,6-9H2,1-5H3,(H,53,54)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-4-hydroxy-2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)dodecan-3-yl]carbamate?
tert-butyl N-[(3S)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-4-hydroxy-2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)dodecan-3-yl]carbamate has a molecular weight of 895.45 g/mol, XLogP of 11.30, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-4-hydroxy-2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)dodecan-3-yl]carbamate is sourced from PubChem (CID 11498882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).