3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C25H19F2NO6 — CID 170881933

IUPAC3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cccc2c1OC(F)(F)O2)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H19F2NO6/c26-25(27)33-21-11-5-6-14(22(21)34-25)12-20(23(29)30)28-24(31)32-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20H,12-13H2,(H,28,31)(H,29,30)
InChIKeyOBWVNINZNRKJAJ-UHFFFAOYSA-N
MW467.42 g/mol
LogP4.54
Rot. Bonds6

About 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170881933) has the molecular formula C25H19F2NO6 and a molecular weight of 467.42 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170881933
Molecular FormulaC25H19F2NO6
Molecular Weight467.42 g/mol
Exact Mass467.12
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cccc2c1OC(F)(F)O2)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H19F2NO6/c26-25(27)33-21-11-5-6-14(22(21)34-25)12-20(23(29)30)28-24(31)32-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20H,12-13H2,(H,28,31)(H,29,30)
InChIKeyOBWVNINZNRKJAJ-UHFFFAOYSA-N
XLogP4.54
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 155889570
3-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666314
3-[2-(dimethylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882591
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-iodophenyl)propanoic acid
CID 54759075
(2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 73013289
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-propan-2-ylphenyl)propanoic acid
CID 155128057
3-[5-(dimethylamino)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882961
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid
CID 170882122
3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666211
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616
3-(3,5-difluoro-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882115
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170881933) is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1cccc2c1OC(F)(F)O2)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is OBWVNINZNRKJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO6/c26-25(27)33-21-11-5-6-14(22(21)34-25)12-20(23(29)30)28-24(31)32-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20H,12-13H2,(H,28,31)(H,29,30).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 467.42 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170881933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).