tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate

C29H30FNO4 — CID 155695392

IUPACtert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1cccc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H30FNO4/c1-29(2,3)35-27(32)26(17-19-10-9-11-20(30)16-19)31(4)28(33)34-18-25-23-14-7-5-12-21(23)22-13-6-8-15-24(22)25/h5-16,25-26H,17-18H2,1-4H3
InChIKeyGXCVHLHPBGRPLU-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.96
Rot. Bonds6

About tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate

tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate (PubChem CID 155695392) has the molecular formula C29H30FNO4 and a molecular weight of 475.56 g/mol. Its IUPAC name is tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate
PubChem CID155695392
Molecular FormulaC29H30FNO4
Molecular Weight475.56 g/mol
Exact Mass475.22
IUPAC Nametert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1cccc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H30FNO4/c1-29(2,3)35-27(32)26(17-19-10-9-11-20(30)16-19)31(4)28(33)34-18-25-23-14-7-5-12-21(23)22-13-6-8-15-24(22)25/h5-16,25-26H,17-18H2,1-4H3
InChIKeyGXCVHLHPBGRPLU-UHFFFAOYSA-N
XLogP5.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate
CID 155695182
tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 162703992
tert-butyl 4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 175492314
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid
CID 177277665
tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
CID 155695331
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 172915965
(2,3,4,5,6-pentafluorophenyl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoate
CID 146680015
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid
CID 155695169
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid
CID 177277701
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid
CID 155695299
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate
CID 162698814
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate?
The IUPAC name of tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate (CID 155695392) is tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate is CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1cccc(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate?
The InChIKey is GXCVHLHPBGRPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO4/c1-29(2,3)35-27(32)26(17-19-10-9-11-20(30)16-19)31(4)28(33)34-18-25-23-14-7-5-12-21(23)22-13-6-8-15-24(22)25/h5-16,25-26H,17-18H2,1-4H3.
What are the key properties of tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate?
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate has a molecular weight of 475.56 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-fluorophenyl)propanoate is sourced from PubChem (CID 155695392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).