tert-butyl N-[(1S)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylcarbamate

C21H24F7NO3 — CID 166668897

IUPACtert-butyl N-[(1S)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc2[C@@H]1CC=O
InChIInChI=1S/C21H24F7NO3/c1-18(2,3)32-17(31)29(4)16-8-5-12-11-13(6-7-14(12)15(16)9-10-30)19(22,20(23,24)25)21(26,27)28/h6-7,10-11,15-16H,5,8-9H2,1-4H3/t15-,16?/m0/s1
InChIKeyOGFHGNVLPADCAK-VYRBHSGPSA-N
MW471.41 g/mol
LogP5.83
Rot. Bonds4

About tert-butyl N-[(1S)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylcarbamate

tert-butyl N-[(1S)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylcarbamate (PubChem CID 166668897) has the molecular formula C21H24F7NO3 and a molecular weight of 471.41 g/mol. Its IUPAC name is tert-butyl N-[(1S)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylcarbamate
PubChem CID166668897
Molecular FormulaC21H24F7NO3
Molecular Weight471.41 g/mol
Exact Mass471.16
IUPAC Nametert-butyl N-[(1S)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc2[C@@H]1CC=O
InChIInChI=1S/C21H24F7NO3/c1-18(2,3)32-17(31)29(4)16-8-5-12-11-13(6-7-14(12)15(16)9-10-30)19(22,20(23,24)25)21(26,27)28/h6-7,10-11,15-16H,5,8-9H2,1-4H3/t15-,16?/m0/s1
InChIKeyOGFHGNVLPADCAK-VYRBHSGPSA-N
XLogP5.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylcarbamate (CID 166668897) is tert-butyl N-[(1S)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc2[C@@H]1CC=O.
What is the InChIKey of tert-butyl N-[(1S)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylcarbamate?
The InChIKey is OGFHGNVLPADCAK-VYRBHSGPSA-N. The full InChI is InChI=1S/C21H24F7NO3/c1-18(2,3)32-17(31)29(4)16-8-5-12-11-13(6-7-14(12)15(16)9-10-30)19(22,20(23,24)25)21(26,27)28/h6-7,10-11,15-16H,5,8-9H2,1-4H3/t15-,16?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylcarbamate?
tert-butyl N-[(1S)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylcarbamate has a molecular weight of 471.41 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylcarbamate is sourced from PubChem (CID 166668897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).