tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)imidazolidin-2-yl]-4,4-difluoropyrrolidine-1-carboxylate

C22H26BrF2N3O2 — CID 123644705

IUPACtert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)imidazolidin-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C1NCC(c2ccc3cc(Br)ccc3c2)N1
InChIInChI=1S/C22H26BrF2N3O2/c1-21(2,3)30-20(29)28-12-22(24,25)10-18(28)19-26-11-17(27-19)15-5-4-14-9-16(23)7-6-13(14)8-15/h4-9,17-19,26-27H,10-12H2,1-3H3/t17?,18-,19?/m0/s1
InChIKeyYPMZIFSYLYKUGR-XBMUEBEBSA-N
MW482.37 g/mol
LogP4.81
Rot. Bonds2

About tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)imidazolidin-2-yl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)imidazolidin-2-yl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 123644705) has the molecular formula C22H26BrF2N3O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)imidazolidin-2-yl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)imidazolidin-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID123644705
Molecular FormulaC22H26BrF2N3O2
Molecular Weight482.37 g/mol
Exact Mass481.12
IUPAC Nametert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)imidazolidin-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C1NCC(c2ccc3cc(Br)ccc3c2)N1
InChIInChI=1S/C22H26BrF2N3O2/c1-21(2,3)30-20(29)28-12-22(24,25)10-18(28)19-26-11-17(27-19)15-5-4-14-9-16(23)7-6-13(14)8-15/h4-9,17-19,26-27H,10-12H2,1-3H3/t17?,18-,19?/m0/s1
InChIKeyYPMZIFSYLYKUGR-XBMUEBEBSA-N
XLogP4.81
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[4-(7-bromo-9,9-difluorofluoren-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 129108362
tert-butyl 7-bromo-4-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 177368915
Tert-butyl 4-[1,2-bis(3-fluorophenyl)ethylcarbamoylamino]-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 166346084
tert-butyl (5S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(dimethylamino)ethenyl]amino]-5-methylpyrrolidine-1-carboxylate
CID 68337127
tert-butyl (2S,4S)-2-[5-(6-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 68337170
tert-butyl N-[(1R)-1-(7-bromonaphthalen-2-yl)ethyl]carbamate
CID 118175828
tert-butyl (5S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-5-methylpyrrolidine-1-carboxylate
CID 122429485
tert-butyl (4S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-4-methylpyrrolidine-1-carboxylate
CID 122429567
tert-butyl N-[1-(7-bromonaphthalen-2-yl)ethyl]carbamate
CID 122448944
tert-butyl 2-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 123726462
tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 129107884
tert-Butyl (1-((4-bromonaphthalen-1-yl)methyl)pyrrolidin-3-yl)carbamate
CID 171127322

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)imidazolidin-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)imidazolidin-2-yl]-4,4-difluoropyrrolidine-1-carboxylate (CID 123644705) is tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)imidazolidin-2-yl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)imidazolidin-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)imidazolidin-2-yl]-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C1NCC(c2ccc3cc(Br)ccc3c2)N1.
What is the InChIKey of tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)imidazolidin-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is YPMZIFSYLYKUGR-XBMUEBEBSA-N. The full InChI is InChI=1S/C22H26BrF2N3O2/c1-21(2,3)30-20(29)28-12-22(24,25)10-18(28)19-26-11-17(27-19)15-5-4-14-9-16(23)7-6-13(14)8-15/h4-9,17-19,26-27H,10-12H2,1-3H3/t17?,18-,19?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)imidazolidin-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)imidazolidin-2-yl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 482.37 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)imidazolidin-2-yl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 123644705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).