tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate

C30H29ClF3NO4 — CID 155695182

IUPACtert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H29ClF3NO4/c1-29(2,3)39-27(36)26(16-18-13-14-24(25(31)15-18)30(32,33)34)35(4)28(37)38-17-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-15,23,26H,16-17H2,1-4H3
InChIKeyBOIMYUQTCMSYAL-UHFFFAOYSA-N
MW560.01 g/mol
LogP7.49
Rot. Bonds6

About tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate

tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate (PubChem CID 155695182) has the molecular formula C30H29ClF3NO4 and a molecular weight of 560.01 g/mol. Its IUPAC name is tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate
PubChem CID155695182
Molecular FormulaC30H29ClF3NO4
Molecular Weight560.01 g/mol
Exact Mass559.17
IUPAC Nametert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H29ClF3NO4/c1-29(2,3)39-27(36)26(16-18-13-14-24(25(31)15-18)30(32,33)34)35(4)28(37)38-17-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-15,23,26H,16-17H2,1-4H3
InChIKeyBOIMYUQTCMSYAL-UHFFFAOYSA-N
XLogP7.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.01
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate
CID 155695392
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid
CID 155695299
tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
CID 155695331
tert-butyl 4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 175492314
tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 171576000
tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 162703992
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 172915965
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid
CID 177277701
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-naphthalen-2-ylpropanoic acid
CID 54171762
tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate
CID 155135625
(2,3,4,5,6-pentafluorophenyl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoate
CID 146680015
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate
CID 155695472

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate (CID 155695182) is tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate is CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate?
The InChIKey is BOIMYUQTCMSYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3NO4/c1-29(2,3)39-27(36)26(16-18-13-14-24(25(31)15-18)30(32,33)34)35(4)28(37)38-17-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-15,23,26H,16-17H2,1-4H3.
What are the key properties of tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate?
tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate has a molecular weight of 560.01 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 155695182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).