ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate

C35H44FNO4 — CID 71468936

IUPACditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate
SMILESCC(C)(C)OC(=O)C(CCC[19F])CC(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C35H44FNO4/c1-33(2,3)40-31(38)26(17-16-24-36)25-30(32(39)41-34(4,5)6)37-35(27-18-10-7-11-19-27,28-20-12-8-13-21-28)29-22-14-9-15-23-29/h7-15,18-23,26,30,37H,16-17,24-25H2,1-6H3/i36+0
InChIKeyNNNACSVBAUAZTJ-AZOPKLDQSA-N
MW561.74 g/mol
LogP7.38
Rot. Bonds12

About ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate

ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate (PubChem CID 71468936) has the molecular formula C35H44FNO4 and a molecular weight of 561.74 g/mol. Its IUPAC name is ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate
PubChem CID71468936
Molecular FormulaC35H44FNO4
Molecular Weight561.74 g/mol
Exact Mass561.33
IUPAC Nameditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate
SMILESCC(C)(C)OC(=O)C(CCC[19F])CC(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C35H44FNO4/c1-33(2,3)40-31(38)26(17-16-24-36)25-30(32(39)41-34(4,5)6)37-35(27-18-10-7-11-19-27,28-20-12-8-13-21-28)29-22-14-9-15-23-29/h7-15,18-23,26,30,37H,16-17,24-25H2,1-6H3/i36+0
InChIKeyNNNACSVBAUAZTJ-AZOPKLDQSA-N
XLogP7.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-(tritylamino)pentanedioate
CID 71469051
ditert-butyl (4R)-2-(3-hydroxypropyl)-4-(tritylamino)pentanedioate
CID 90354025
ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate
CID 90367502
(2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid
CID 71002744
ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate
CID 78077921
ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate
CID 71468534
tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate
CID 68992813
ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185188
3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate
CID 10770354
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
CID 71249235
(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid
CID 70941521
1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate
CID 89136383

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate?
The IUPAC name of ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate (CID 71468936) is ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate.
What is the SMILES notation for ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate?
The canonical SMILES for ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate is CC(C)(C)OC(=O)C(CCC[19F])CC(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate?
The InChIKey is NNNACSVBAUAZTJ-AZOPKLDQSA-N. The full InChI is InChI=1S/C35H44FNO4/c1-33(2,3)40-31(38)26(17-16-24-36)25-30(32(39)41-34(4,5)6)37-35(27-18-10-7-11-19-27,28-20-12-8-13-21-28)29-22-14-9-15-23-29/h7-15,18-23,26,30,37H,16-17,24-25H2,1-6H3/i36+0.
What are the key properties of ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate?
ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate has a molecular weight of 561.74 g/mol, XLogP of 7.38, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate is sourced from PubChem (CID 71468936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).