5-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-fluoro-N-hydroxybenzeneamine oxide

C24H21FN2O6 — CID 163140496

IUPAC5-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-fluoro-N-hydroxybenzeneamine oxide
SMILESO=C(NC(Cc1ccc(F)c([NH+]([O-])O)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21FN2O6/c25-20-10-9-14(12-22(20)27(31)32)11-21(23(28)29)26-24(30)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19,21,27,31H,11,13H2,(H,26,30)(H,28,29)
InChIKeyJPFKCCXUFGRKAQ-UHFFFAOYSA-N
MW452.44 g/mol
LogP2.76
Rot. Bonds7

About 5-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-fluoro-N-hydroxybenzeneamine oxide

5-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-fluoro-N-hydroxybenzeneamine oxide (PubChem CID 163140496) has the molecular formula C24H21FN2O6 and a molecular weight of 452.44 g/mol. Its IUPAC name is 5-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-fluoro-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name5-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-fluoro-N-hydroxybenzeneamine oxide
PubChem CID163140496
Molecular FormulaC24H21FN2O6
Molecular Weight452.44 g/mol
Exact Mass452.14
IUPAC Name5-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-fluoro-N-hydroxybenzeneamine oxide
SMILESO=C(NC(Cc1ccc(F)c([NH+]([O-])O)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21FN2O6/c25-20-10-9-14(12-22(20)27(31)32)11-21(23(28)29)26-24(30)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19,21,27,31H,11,13H2,(H,26,30)(H,28,29)
InChIKeyJPFKCCXUFGRKAQ-UHFFFAOYSA-N
XLogP2.76
TPSA123.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid
CID 170882362
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 154725096
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
(2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 168915558
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-phenylphenyl)propanoic acid
CID 53386994
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid
CID 167994831
CID 175564084
CID 175564084
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-hydroxyphenyl)propanoic acid
CID 139211263
(2S)-3-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2734448
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185

Frequently Asked Questions

What is the IUPAC name of 5-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-fluoro-N-hydroxybenzeneamine oxide?
The IUPAC name of 5-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-fluoro-N-hydroxybenzeneamine oxide (CID 163140496) is 5-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-fluoro-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 5-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-fluoro-N-hydroxybenzeneamine oxide?
The canonical SMILES for 5-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-fluoro-N-hydroxybenzeneamine oxide is O=C(NC(Cc1ccc(F)c([NH+]([O-])O)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-fluoro-N-hydroxybenzeneamine oxide?
The InChIKey is JPFKCCXUFGRKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O6/c25-20-10-9-14(12-22(20)27(31)32)11-21(23(28)29)26-24(30)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19,21,27,31H,11,13H2,(H,26,30)(H,28,29).
What are the key properties of 5-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-fluoro-N-hydroxybenzeneamine oxide?
5-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-fluoro-N-hydroxybenzeneamine oxide has a molecular weight of 452.44 g/mol, XLogP of 2.76, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-fluoro-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163140496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).