3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluoro-2-hydroxyphenyl]propanoic acid

C24H20FNO5 — CID 154810103

IUPAC3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluoro-2-hydroxyphenyl]propanoic acid
SMILESO=C(O)CCc1ccc(F)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1O
InChIInChI=1S/C24H20FNO5/c25-20-11-9-14(10-12-21(27)28)23(29)22(20)26-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-9,11,19,29H,10,12-13H2,(H,26,30)(H,27,28)
InChIKeyFMVUYMAWSSDTEP-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.91
Rot. Bonds6

About 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluoro-2-hydroxyphenyl]propanoic acid

3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluoro-2-hydroxyphenyl]propanoic acid (PubChem CID 154810103) has the molecular formula C24H20FNO5 and a molecular weight of 421.42 g/mol. Its IUPAC name is 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluoro-2-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluoro-2-hydroxyphenyl]propanoic acid
PubChem CID154810103
Molecular FormulaC24H20FNO5
Molecular Weight421.42 g/mol
Exact Mass421.13
IUPAC Name3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluoro-2-hydroxyphenyl]propanoic acid
SMILESO=C(O)CCc1ccc(F)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1O
InChIInChI=1S/C24H20FNO5/c25-20-11-9-14(10-12-21(27)28)23(29)22(20)26-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-9,11,19,29H,10,12-13H2,(H,26,30)(H,27,28)
InChIKeyFMVUYMAWSSDTEP-UHFFFAOYSA-N
XLogP4.91
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid
CID 154780161
9H-fluoren-9-ylmethyl N-(4-chlorophenyl)carbamate
CID 12841540
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-oxazol-5-yl]propanoic acid
CID 171338405
3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid
CID 154810049
3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 63404936
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-fluorobenzoic acid
CID 46737340
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 154725096
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-hydroxyphenyl)propanoic acid
CID 139211263
3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 22309357
3-(3,5-difluoro-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882115
3-(9H-fluoren-9-ylmethoxycarbonylcarbamoylamino)propanoic acid
CID 58223908
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049

Frequently Asked Questions

What is the IUPAC name of 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluoro-2-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluoro-2-hydroxyphenyl]propanoic acid (CID 154810103) is 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluoro-2-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluoro-2-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluoro-2-hydroxyphenyl]propanoic acid is O=C(O)CCc1ccc(F)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1O.
What is the InChIKey of 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluoro-2-hydroxyphenyl]propanoic acid?
The InChIKey is FMVUYMAWSSDTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO5/c25-20-11-9-14(10-12-21(27)28)23(29)22(20)26-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-9,11,19,29H,10,12-13H2,(H,26,30)(H,27,28).
What are the key properties of 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluoro-2-hydroxyphenyl]propanoic acid?
3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluoro-2-hydroxyphenyl]propanoic acid has a molecular weight of 421.42 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluoro-2-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 154810103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).