tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate

C29H28F3NO4 — CID 155695350

IUPACtert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(Cc1cccc(C(F)(F)F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H28F3NO4/c1-28(2,3)37-26(34)25(16-18-9-8-10-19(15-18)29(30,31)32)33-27(35)36-17-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,33,35)
InChIKeyMWKSPGWGNDZPKX-UHFFFAOYSA-N
MW511.54 g/mol
LogP6.50
Rot. Bonds6

About tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate

tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate (PubChem CID 155695350) has the molecular formula C29H28F3NO4 and a molecular weight of 511.54 g/mol. Its IUPAC name is tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate
PubChem CID155695350
Molecular FormulaC29H28F3NO4
Molecular Weight511.54 g/mol
Exact Mass511.20
IUPAC Nametert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(Cc1cccc(C(F)(F)F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H28F3NO4/c1-28(2,3)37-26(34)25(16-18-9-8-10-19(15-18)29(30,31)32)33-27(35)36-17-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,33,35)
InChIKeyMWKSPGWGNDZPKX-UHFFFAOYSA-N
XLogP6.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
CID 11038063
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175876902
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 164672229
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate
CID 162698814
(2S)-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 15870768
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298150
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate
CID 155695388
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]propanoic acid
CID 172529849
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate (CID 155695350) is tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate is CC(C)(C)OC(=O)C(Cc1cccc(C(F)(F)F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is MWKSPGWGNDZPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO4/c1-28(2,3)37-26(34)25(16-18-9-8-10-19(15-18)29(30,31)32)33-27(35)36-17-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,33,35).
What are the key properties of tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate?
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 511.54 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 155695350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).