2-(4-chloro-2-fluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]acetic acid

C26H23ClFNO4 — CID 104980059

IUPAC2-(4-chloro-2-fluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]acetic acid
SMILESCCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C(=O)O)c1ccc(Cl)cc1F
InChIInChI=1S/C26H23ClFNO4/c1-2-13-29(24(25(30)31)21-12-11-16(27)14-23(21)28)26(32)33-15-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-12,14,22,24H,2,13,15H2,1H3,(H,30,31)
InChIKeyFFRBTRBCZWSWLH-UHFFFAOYSA-N
MW467.92 g/mol
LogP6.27
Rot. Bonds7

About 2-(4-chloro-2-fluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]acetic acid

2-(4-chloro-2-fluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]acetic acid (PubChem CID 104980059) has the molecular formula C26H23ClFNO4 and a molecular weight of 467.92 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]acetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]acetic acid
PubChem CID104980059
Molecular FormulaC26H23ClFNO4
Molecular Weight467.92 g/mol
Exact Mass467.13
IUPAC Name2-(4-chloro-2-fluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]acetic acid
SMILESCCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C(=O)O)c1ccc(Cl)cc1F
InChIInChI=1S/C26H23ClFNO4/c1-2-13-29(24(25(30)31)21-12-11-16(27)14-23(21)28)26(32)33-15-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-12,14,22,24H,2,13,15H2,1H3,(H,30,31)
InChIKeyFFRBTRBCZWSWLH-UHFFFAOYSA-N
XLogP6.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.92
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-chloro-2-fluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]acetic acid with MolForge

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Related Compounds

2-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664385
2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]-2-(3-methylimidazol-4-yl)acetic acid
CID 103696692
2-(4-chlorophenyl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 103665683
(2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 165470059
9H-fluoren-9-ylmethyl N-hydroxy-N-propylcarbamate
CID 86810454
2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664247
(2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57350343
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
2-(2,3-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664243
2-[9H-fluoren-9-ylmethoxycarbonyl(trifluoromethyl)amino]propanoic acid
CID 155888114
2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 103714182
(2S)-3-(4-chlorophenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 146562456

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]acetic acid?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]acetic acid (CID 104980059) is 2-(4-chloro-2-fluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]acetic acid.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]acetic acid?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]acetic acid is CCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C(=O)O)c1ccc(Cl)cc1F.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]acetic acid?
The InChIKey is FFRBTRBCZWSWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFNO4/c1-2-13-29(24(25(30)31)21-12-11-16(27)14-23(21)28)26(32)33-15-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-12,14,22,24H,2,13,15H2,1H3,(H,30,31).
What are the key properties of 2-(4-chloro-2-fluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]acetic acid?
2-(4-chloro-2-fluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]acetic acid has a molecular weight of 467.92 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]acetic acid is sourced from PubChem (CID 104980059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).