tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate

C31H30F5NO4 — CID 155695331

IUPACtert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(CCc1cc(F)c(C(F)(F)F)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H30F5NO4/c1-30(2,3)41-28(38)26(14-13-18-15-24(32)27(25(33)16-18)31(34,35)36)37(4)29(39)40-17-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,15-16,23,26H,13-14,17H2,1-4H3
InChIKeySQTCMMDRHIWWHY-UHFFFAOYSA-N
MW575.57 g/mol
LogP7.51
Rot. Bonds7

About tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate

tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate (PubChem CID 155695331) has the molecular formula C31H30F5NO4 and a molecular weight of 575.57 g/mol. Its IUPAC name is tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
PubChem CID155695331
Molecular FormulaC31H30F5NO4
Molecular Weight575.57 g/mol
Exact Mass575.21
IUPAC Nametert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(CCc1cc(F)c(C(F)(F)F)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H30F5NO4/c1-30(2,3)41-28(38)26(14-13-18-15-24(32)27(25(33)16-18)31(34,35)36)37(4)29(39)40-17-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,15-16,23,26H,13-14,17H2,1-4H3
InChIKeySQTCMMDRHIWWHY-UHFFFAOYSA-N
XLogP7.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.57
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 172915965
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate
CID 155695392
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate
CID 155695472
tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate
CID 155695182
tert-butyl 4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 175492314
1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;tert-butyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(3-methoxyphenyl)butanoate
CID 165082780
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid
CID 155695299
(2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 156691385
tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 162703992
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 164977524
1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 165063178
(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid
CID 176636844

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate?
The IUPAC name of tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate (CID 155695331) is tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate.
What is the SMILES notation for tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate?
The canonical SMILES for tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate is CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(CCc1cc(F)c(C(F)(F)F)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate?
The InChIKey is SQTCMMDRHIWWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F5NO4/c1-30(2,3)41-28(38)26(14-13-18-15-24(32)27(25(33)16-18)31(34,35)36)37(4)29(39)40-17-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,15-16,23,26H,13-14,17H2,1-4H3.
What are the key properties of tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate?
tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate has a molecular weight of 575.57 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate is sourced from PubChem (CID 155695331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).