tert-butyl N-[1-hydroxy-3-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)ethoxy]propan-2-yl]carbamate

C18H22F15NO5 — CID 141229821

IUPACtert-butyl N-[1-hydroxy-3-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)ethoxy]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)COCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H22F15NO5/c1-11(2,3)39-10(36)34-9(6-35)7-37-4-5-38-8-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)33/h9,35H,4-8H2,1-3H3,(H,34,36)
InChIKeyKUKAMIXAGATLTN-UHFFFAOYSA-N
MW617.35 g/mol
LogP5.28
Rot. Bonds14

About tert-butyl N-[1-hydroxy-3-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)ethoxy]propan-2-yl]carbamate

tert-butyl N-[1-hydroxy-3-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)ethoxy]propan-2-yl]carbamate (PubChem CID 141229821) has the molecular formula C18H22F15NO5 and a molecular weight of 617.35 g/mol. Its IUPAC name is tert-butyl N-[1-hydroxy-3-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)ethoxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-hydroxy-3-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)ethoxy]propan-2-yl]carbamate
PubChem CID141229821
Molecular FormulaC18H22F15NO5
Molecular Weight617.35 g/mol
Exact Mass617.13
IUPAC Nametert-butyl N-[1-hydroxy-3-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)ethoxy]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)COCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H22F15NO5/c1-11(2,3)39-10(36)34-9(6-35)7-37-4-5-38-8-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)33/h9,35H,4-8H2,1-3H3,(H,34,36)
InChIKeyKUKAMIXAGATLTN-UHFFFAOYSA-N
XLogP5.28
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.35
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-hydroxy-3-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)ethoxy]propan-2-yl]carbamate with MolForge

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Related Compounds

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CID 19691499
tert-butyl N-(5,5,5-trifluoro-1-hydroxypentan-2-yl)carbamate
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tert-butyl N-(1-hydroxybutan-2-yl)carbamate
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tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
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tert-butyl N-[(2R)-1-(2-methoxyethoxy)-3-(propan-2-ylamino)propan-2-yl]carbamate
CID 87420750
tert-butyl N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]carbamate
CID 53259998
tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
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tert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate
CID 88898467
[(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 57328160
tert-butyl N-(1,5-dihydroxy-4,4-dimethylpentan-2-yl)carbamate
CID 20792131
tert-butyl N-[(2R)-4-amino-1-hydroxy-4-oxobutan-2-yl]carbamate
CID 51387393

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-hydroxy-3-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)ethoxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-hydroxy-3-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)ethoxy]propan-2-yl]carbamate (CID 141229821) is tert-butyl N-[1-hydroxy-3-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)ethoxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-hydroxy-3-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)ethoxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-hydroxy-3-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)ethoxy]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CO)COCCOCC(F)(F)C(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-[1-hydroxy-3-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)ethoxy]propan-2-yl]carbamate?
The InChIKey is KUKAMIXAGATLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F15NO5/c1-11(2,3)39-10(36)34-9(6-35)7-37-4-5-38-8-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)33/h9,35H,4-8H2,1-3H3,(H,34,36).
What are the key properties of tert-butyl N-[1-hydroxy-3-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)ethoxy]propan-2-yl]carbamate?
tert-butyl N-[1-hydroxy-3-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)ethoxy]propan-2-yl]carbamate has a molecular weight of 617.35 g/mol, XLogP of 5.28, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-hydroxy-3-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)ethoxy]propan-2-yl]carbamate is sourced from PubChem (CID 141229821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).