(2-hydroxy-2-methylpropyl) N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamate

C21H24F7NO3 — CID 134491449

IUPAC(2-hydroxy-2-methylpropyl) N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamate
SMILESCC(C)(O)COC(=O)N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C21H24F7NO3/c1-18(2,31)10-32-17(30)29-16-8-7-14-13-6-4-12(9-11(13)3-5-15(14)16)19(22,20(23,24)25)21(26,27)28/h4,6,9,14-16,31H,3,5,7-8,10H2,1-2H3,(H,29,30)/t14-,15+,16+/m0/s1
InChIKeyLGANWANIOXEFMK-ARFHVFGLSA-N
MW471.41 g/mol
LogP5.28
Rot. Bonds4

About (2-hydroxy-2-methylpropyl) N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamate

(2-hydroxy-2-methylpropyl) N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamate (PubChem CID 134491449) has the molecular formula C21H24F7NO3 and a molecular weight of 471.41 g/mol. Its IUPAC name is (2-hydroxy-2-methylpropyl) N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamate.

Molecular Properties

Compound Name(2-hydroxy-2-methylpropyl) N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamate
PubChem CID134491449
Molecular FormulaC21H24F7NO3
Molecular Weight471.41 g/mol
Exact Mass471.16
IUPAC Name(2-hydroxy-2-methylpropyl) N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamate
SMILESCC(C)(O)COC(=O)N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C21H24F7NO3/c1-18(2,31)10-32-17(30)29-16-8-7-14-13-6-4-12(9-11(13)3-5-15(14)16)19(22,20(23,24)25)21(26,27)28/h4,6,9,14-16,31H,3,5,7-8,10H2,1-2H3,(H,29,30)/t14-,15+,16+/m0/s1
InChIKeyLGANWANIOXEFMK-ARFHVFGLSA-N
XLogP5.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2-hydroxy-2-methylpropyl) N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2S)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 53763328
N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]acetamide
CID 134491202
1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-(2-hydroxyethyl)urea
CID 134491325
N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-hydroxy-2,3-dimethylbutanamide
CID 134491511
1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-(2-hydroxy-2-methylpropyl)urea
CID 134491534
N-[(3S,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxyacetamide
CID 134510953
N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxyacetamide
CID 134510955
tert-butyl N-[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 138466260
tert-butyl N-[5-(difluoromethyl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 138755635
tert-butyl N-[(1R,2S)-1-[[4-(fluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 139710565
tert-butyl N-[4-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 22719622
2-(tert-Butoxycarbonylamino)-5-[(E)-2-(4-methylphenyl)ethenyl]indan
CID 22719634

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylpropyl) N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamate?
The IUPAC name of (2-hydroxy-2-methylpropyl) N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamate (CID 134491449) is (2-hydroxy-2-methylpropyl) N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamate.
What is the SMILES notation for (2-hydroxy-2-methylpropyl) N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamate?
The canonical SMILES for (2-hydroxy-2-methylpropyl) N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamate is CC(C)(O)COC(=O)N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of (2-hydroxy-2-methylpropyl) N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamate?
The InChIKey is LGANWANIOXEFMK-ARFHVFGLSA-N. The full InChI is InChI=1S/C21H24F7NO3/c1-18(2,31)10-32-17(30)29-16-8-7-14-13-6-4-12(9-11(13)3-5-15(14)16)19(22,20(23,24)25)21(26,27)28/h4,6,9,14-16,31H,3,5,7-8,10H2,1-2H3,(H,29,30)/t14-,15+,16+/m0/s1.
What are the key properties of (2-hydroxy-2-methylpropyl) N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamate?
(2-hydroxy-2-methylpropyl) N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamate has a molecular weight of 471.41 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylpropyl) N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamate is sourced from PubChem (CID 134491449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).